1- (Nitromethyl) cyclohex-1-ene

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CAS Number

5330-61-0

MDL Number

MFCD00219105

Smiles

[O-][N+] (=O) CC1=CCCCC1

Chemical Information

1-(Nitromethyl)cyclohexene

CAS Number	5330-61-0
PubChem CID	138457
IUPAC Name	1-(nitromethyl)cyclohexene
Molecular Formula	C7H11NO2
Molecular Weight	141.17
XLogP	1.8
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	157

SMILES

C1CCC(=CC1)C[N+](=O)[O-]

InChI

InChI=1S/C7H11NO2/c9-8(10)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2

InChIKey

KEELANLBFIOZSH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5330-61-0

CID: 138457

Formula: C7H11NO2

MW: 141.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	141.17
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	141.078978594
Monoisotopic Mass	141.078978594
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	157
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
OR1102340-01	1- (Bromomethyl) cyclohex-1-ene
PC8008-01	1- (Trifluorovinyl) cyclohex-1-ene
OR1003865-01	Cyclohex-3-ene-1-carboxamide
OR1045688-01	4- (Dimethoxymethyl) cyclohex-1-ene
OR8858-01	Methyl cyclohex-1-ene-1-carboxylate
PC1567E	1- (2-Bromotetrafluoroethyl) cyclohex-1-ene
OR1003317-01	Cyclohex-1-ene-1-carbonyl chloride
OR0842-01	Methyl cyclohex-3-ene-1-carboxylate
OR3001	1-[2- (Isothiocyanato) ethyl]cyclohex-1-ene
OR311203-01	Cyclohex-3-ene-1-carbonyl chloride

Catalog	Name
sc-507227	1- (Nitromethyl) cyclohex-1-ene
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