2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile

C13H15N3O2 — CID 84757733

IUPAC2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
SMILESN#CC(c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C13H15N3O2/c14-10-13(15-7-2-1-3-8-15)11-5-4-6-12(9-11)16(17)18/h4-6,9,13H,1-3,7-8H2
InChIKeyCPXGWSZVPBCCPQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.65
Rot. Bonds3

About 2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile

2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile (PubChem CID 84757733) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
PubChem CID84757733
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
SMILESN#CC(c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C13H15N3O2/c14-10-13(15-7-2-1-3-8-15)11-5-4-6-12(9-11)16(17)18/h4-6,9,13H,1-3,7-8H2
InChIKeyCPXGWSZVPBCCPQ-UHFFFAOYSA-N
XLogP2.65
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.65
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-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
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-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile?
The IUPAC name of 2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile (CID 84757733) is 2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile.
What is the SMILES notation for 2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile?
The canonical SMILES for 2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile is N#CC(c1cccc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of 2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile?
The InChIKey is CPXGWSZVPBCCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-10-13(15-7-2-1-3-8-15)11-5-4-6-12(9-11)16(17)18/h4-6,9,13H,1-3,7-8H2.
What are the key properties of 2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile?
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile has a molecular weight of 245.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile is sourced from PubChem (CID 84757733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).