2-Nitropropane

CAT: 0926-FN16165-01Size: 0.1 KgDry Ice: NoHazardous: No

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CAT#:0926-FN16165-01Size:0.1 Kg

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CAS Number

79-46-9

MDL Number

MFCD00007397

Smiles

CC (C) [N+] (=O) [O-]

Molecular Formula

C3H7NO2

Molecular Weight

89.09 g/mol

Controlled

Chemical Information

2-Nitropropane

2-Nitropropane can cause cancer according to an independent committee of scientific and health experts.

CAS Number	79-46-9
PubChem CID	398
IUPAC Name	2-nitropropane
Molecular Formula	C3H7NO2
Molecular Weight	89.09
XLogP	0.8
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	6
Formal Charge	0
Complexity	54

SMILES

CC(C)[N+](=O)[O-]

InChI

InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3

InChIKey

FGLBSLMDCBOPQK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 79-46-9

CID: 398

Formula: C3H7NO2

MW: 89.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	89.09
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	89.047678466
Monoisotopic Mass	89.047678466
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	54.3
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
RAA69452-01	1-Chloro-3-nitropropane
FM65747-01	1- (2-Methylphenyl) -2-nitropropene
FH67386-01	1- (2-Hydroxyphenyl) -2-nitropropene
FM136134-01	2-Methyl-2-nitropropan-1-ol
FD67214-01	1- (2,4-Dimethoxyphenyl) -2-nitropropene
FC67854-01	1- (4-Chlorophenyl) -2-nitropropene
FT68079-01	1- (2,4,5-Trimethoxyphenyl) -2-nitropropene
FP65836-01	(4-N-Propoxyphenyl) -2-nitropropene
FN66557-01	1- (4-Nitrophenyl) -2-nitropropene
FF66787-01	1- (3-Fluorophenyl) -2-nitropropene