1- (4-Nitrophenyl) azepane

CAT: 0127-OR1005732Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-OR1005732Size:1 Each

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CAS Number

13663-23-5

Purity

98%

Smiles

C1CCCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]

Chemical Information

1H-Azepine, hexahydro-1-(4-nitrophenyl)-

CAS Number	13663-23-5
PubChem CID	83639
IUPAC Name	1-(4-nitrophenyl)azepane
Molecular Formula	C12H16N2O2
Molecular Weight	220.27
XLogP	3.6
Topological Polar Surface Area	49.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	224

SMILES

C1CCCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H16N2O2/c15-14(16)12-7-5-11(6-8-12)13-9-3-1-2-4-10-13/h5-8H,1-4,9-10H2

InChIKey

WXAAQKMTSQDMII-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13663-23-5

CID: 83639

Formula: C12H16N2O2

MW: 220.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	220.27
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	220.121177757
Monoisotopic Mass	220.121177757
Topological Polar Surface Area	49.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	224
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
OR8350	1-[4- (Ethylsulphonyl) -2-nitrophenyl]azepane
OR111237	N- (4-Chloro-3-nitrophenyl) azepane-1-carboxamide
OR12323-01	1- (Piperidin-4-ylcarbonyl) azepane
OR1020975	1-Boc-azepane-4-methylamine
OR302408	Azepane-4-carbonitrile
OR904562	2- (1-Methyl-4-piperidinyl) azepane
OR1024546-01	Azepane-1-Carbaldehyde
OR1020974	1-Boc-azepane-4-carboxylic acid
OR1037399-01	Azepane-2,4-dione
OR904522	2- (4-Morpholinylmethyl) azepane

Catalog	Name
NAA66323	1- (4-Nitrophenyl) azepane
RVB37986-01	4- (Methoxymethyl) azepane
sc-290469A	4-Phenyl-azepane
VSC80783-01	4- (Methylsulfanyl) azepane
413718-01	2- (4-Chlorophenyl) azepane
sc-305616	2- (4-Methylphenyl) azepane
sc-320795	2- (4-Fluorophenyl) azepane
IJB45396-01	4- (Morpholin-4-yl) azepane
HHC67934-01	4- (4-Fluorophenyl) azepane hydrochloride
DXC58961-01	4- (Methylsulfonyl) azepane hydrochloride