4-nitro-3-(2-phenylethylamino)benzonitrile

C15H13N3O2 — CID 22125499

IUPAC4-nitro-3-(2-phenylethylamino)benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCCc2ccccc2)c1
InChIInChI=1S/C15H13N3O2/c16-11-13-6-7-15(18(19)20)14(10-13)17-9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
InChIKeyICCVPMXEHGZOKQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.12
Rot. Bonds5

About 4-nitro-3-(2-phenylethylamino)benzonitrile

4-nitro-3-(2-phenylethylamino)benzonitrile (PubChem CID 22125499) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-nitro-3-(2-phenylethylamino)benzonitrile.

Molecular Properties

Compound Name4-nitro-3-(2-phenylethylamino)benzonitrile
PubChem CID22125499
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-nitro-3-(2-phenylethylamino)benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCCc2ccccc2)c1
InChIInChI=1S/C15H13N3O2/c16-11-13-6-7-15(18(19)20)14(10-13)17-9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
InChIKeyICCVPMXEHGZOKQ-UHFFFAOYSA-N
XLogP3.12
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile
CID 104713559
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile
CID 133478637
4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 104858349
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(2-phenylethylamino)benzonitrile?
The IUPAC name of 4-nitro-3-(2-phenylethylamino)benzonitrile (CID 22125499) is 4-nitro-3-(2-phenylethylamino)benzonitrile.
What is the SMILES notation for 4-nitro-3-(2-phenylethylamino)benzonitrile?
The canonical SMILES for 4-nitro-3-(2-phenylethylamino)benzonitrile is N#Cc1ccc([N+](=O)[O-])c(NCCc2ccccc2)c1.
What is the InChIKey of 4-nitro-3-(2-phenylethylamino)benzonitrile?
The InChIKey is ICCVPMXEHGZOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-11-13-6-7-15(18(19)20)14(10-13)17-9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2.
What are the key properties of 4-nitro-3-(2-phenylethylamino)benzonitrile?
4-nitro-3-(2-phenylethylamino)benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(2-phenylethylamino)benzonitrile is sourced from PubChem (CID 22125499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).