2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile

C14H17N3O2 — CID 84756567

IUPAC2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
SMILESN#CC(c1cccc([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C14H17N3O2/c15-11-14(16-8-3-1-2-4-9-16)12-6-5-7-13(10-12)17(18)19/h5-7,10,14H,1-4,8-9H2
InChIKeyQAVNMOKDRUSNMO-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.04
Rot. Bonds3

About 2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile

2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile (PubChem CID 84756567) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
PubChem CID84756567
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
SMILESN#CC(c1cccc([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C14H17N3O2/c15-11-14(16-8-3-1-2-4-9-16)12-6-5-7-13(10-12)17(18)19/h5-7,10,14H,1-4,8-9H2
InChIKeyQAVNMOKDRUSNMO-UHFFFAOYSA-N
XLogP3.04
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 84756724
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
(2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 671410
2-cyclopentyl-2-(3-nitrophenyl)acetonitrile
CID 103193927
2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile
CID 84747445
3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 171979648
2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756925
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
(2R)-N-(2,6-dimethylphenyl)-2-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 1230131

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile?
The IUPAC name of 2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile (CID 84756567) is 2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile is N#CC(c1cccc([N+](=O)[O-])c1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile?
The InChIKey is QAVNMOKDRUSNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-11-14(16-8-3-1-2-4-9-16)12-6-5-7-13(10-12)17(18)19/h5-7,10,14H,1-4,8-9H2.
What are the key properties of 2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile?
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile is sourced from PubChem (CID 84756567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).