2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile

C16H19N3O2 — CID 84817634

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile
SMILESN#CC(NCCC1=CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c17-12-16(14-7-4-8-15(11-14)19(20)21)18-10-9-13-5-2-1-3-6-13/h4-5,7-8,11,16,18H,1-3,6,9-10H2
InChIKeyVPNZARMFLUEVSS-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.64
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile

2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile (PubChem CID 84817634) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile
PubChem CID84817634
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile
SMILESN#CC(NCCC1=CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c17-12-16(14-7-4-8-15(11-14)19(20)21)18-10-9-13-5-2-1-3-6-13/h4-5,7-8,11,16,18H,1-3,6,9-10H2
InChIKeyVPNZARMFLUEVSS-UHFFFAOYSA-N
XLogP3.64
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-1-(3-nitrophenyl)ethanamine
CID 43078363
2-(butylamino)-2-(3-nitrophenyl)acetonitrile
CID 84816583
2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817155
2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17206798
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide
CID 70864078
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817247
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344193
2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline
CID 106891456
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 2206490
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111208482
N-[2-(cyclohexen-1-yl)ethyl]-1-phenylethanamine;hydrobromide
CID 167864484

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile (CID 84817634) is 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile is N#CC(NCCC1=CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile?
The InChIKey is VPNZARMFLUEVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-12-16(14-7-4-8-15(11-14)19(20)21)18-10-9-13-5-2-1-3-6-13/h4-5,7-8,11,16,18H,1-3,6,9-10H2.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile?
2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile has a molecular weight of 285.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile is sourced from PubChem (CID 84817634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).