5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile

C19H14N4O2 — CID 9340511

IUPAC5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N[C@@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C19H14N4O2/c20-13-16-12-17(23(24)25)6-7-18(16)22-19(14-4-2-1-3-5-14)15-8-10-21-11-9-15/h1-12,19,22H/t19-/m0/s1
InChIKeyAJGUQEQVWMWSEV-IBGZPJMESA-N
MW330.35 g/mol
LogP4.06
Rot. Bonds5

About 5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile

5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile (PubChem CID 9340511) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile
PubChem CID9340511
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N[C@@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C19H14N4O2/c20-13-16-12-17(23(24)25)6-7-18(16)22-19(14-4-2-1-3-5-14)15-8-10-21-11-9-15/h1-12,19,22H/t19-/m0/s1
InChIKeyAJGUQEQVWMWSEV-IBGZPJMESA-N
XLogP4.06
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.06
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

5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 9025974
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9233103
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413534
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide
CID 97327701
2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile
CID 7159064
2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 46827980
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile?
The IUPAC name of 5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile (CID 9340511) is 5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile?
The canonical SMILES for 5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](c1ccccc1)c1ccncc1.
What is the InChIKey of 5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile?
The InChIKey is AJGUQEQVWMWSEV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H14N4O2/c20-13-16-12-17(23(24)25)6-7-18(16)22-19(14-4-2-1-3-5-14)15-8-10-21-11-9-15/h1-12,19,22H/t19-/m0/s1.
What are the key properties of 5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile?
5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile has a molecular weight of 330.35 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 9340511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).