3-Nitro-4-piperidinobenzaldehyde

CAT: 0926-PBA91129Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-PBA91129Size:5 g

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CAS Number

39911-29-0

MDL Number

MFCD00831780

Smiles

C1CCN (CC1) C2=C (C=C (C=C2) C=O) [N+] (=O) [O-]

Molecular Formula

C12H14N2O3

Molecular Weight

234.25 g/mol

Controlled

Chemical Information

3-Nitro-4-(piperidin-1-yl)benzaldehyde

CAS Number	39911-29-0
PubChem CID	2737076
IUPAC Name	3-nitro-4-piperidin-1-ylbenzaldehyde
Molecular Formula	C12H14N2O3
Molecular Weight	234.25
XLogP	2.2
Topological Polar Surface Area	66.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	284

SMILES

C1CCN(CC1)C2=C(C=C(C=C2)C=O)[N+](=O)[O-]

InChI

InChI=1S/C12H14N2O3/c15-9-10-4-5-11(12(8-10)14(16)17)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2

InChIKey

BNNMEAFYZHALEC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 39911-29-0

CID: 2737076

Formula: C12H14N2O3

MW: 234.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	234.25
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	234.10044231
Monoisotopic Mass	234.10044231
Topological Polar Surface Area	66.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	284
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HJB48898-01	3-Nitro-4-sulfamoylbenzamide
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FN66951-01	3-Nitro-4-methoxybenzamide
FN55552-01	4-Nitro-3-picoline
FN53972-01	3-Nitro-4-chlorobenzaldehyde
FN53809-01	3'-Nitro-4'-methoxyacetophenone
FN26263-01	3-Nitro-4-acetamidophenol
PDA79576-01	3-Nitro-4-sulfamoylbenzoic acid
FN67827-01	3-Nitro-4- (trifluoromethyl) phenol
FE37944-01	4-Ethoxy-3-nitro-pyridine

Catalog	Name
OR962683-01	3-Piperidinobenzaldehyde
N2680-02	3-Nitro-4-toluidine (3-Nitro-4-methylaniline)
N2592-58	3-Nitro-4-hydroxyquinoline (3-Nitro-quinolin-4-ol)
N2580	3-Nitro-4-acetamidophenol
285858-01	4-Nitro-3-picoline
285831-01	3-Nitro-4-chlorobenzaldehyde
285193-01	3-Nitro-4-hydroxyquinoline
N07950-01	3-Nitro-4-Chlorobenzanilide
T21283	4-Nitro-3-cresol
TRC-N572500-2G	3-Nitro-4-toluidine