2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile

C14H12N4O2 — CID 84817155

IUPAC2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
SMILESN#CC(NCc1ccncc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O2/c15-9-14(17-10-11-4-6-16-7-5-11)12-2-1-3-13(8-12)18(19)20/h1-8,14,17H,10H2
InChIKeyZVENSEPOVUVWKR-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.34
Rot. Bonds5

About 2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile

2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile (PubChem CID 84817155) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
PubChem CID84817155
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
SMILESN#CC(NCc1ccncc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O2/c15-9-14(17-10-11-4-6-16-7-5-11)12-2-1-3-13(8-12)18(19)20/h1-8,14,17H,10H2
InChIKeyZVENSEPOVUVWKR-UHFFFAOYSA-N
XLogP2.34
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
CID 134916798
2-(butylamino)-2-(3-nitrophenyl)acetonitrile
CID 84816583
2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817247
2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile
CID 84817634
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817147
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid
CID 84747317
(2S)-2-(benzylamino)-2-phenylacetonitrile
CID 10619409
2-(benzylamino)-2-(3-fluorophenyl)acetonitrile
CID 10823953

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile?
The IUPAC name of 2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile (CID 84817155) is 2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile is N#CC(NCc1ccncc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile?
The InChIKey is ZVENSEPOVUVWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-9-14(17-10-11-4-6-16-7-5-11)12-2-1-3-13(8-12)18(19)20/h1-8,14,17H,10H2.
What are the key properties of 2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile?
2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile has a molecular weight of 268.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile is sourced from PubChem (CID 84817155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).