(5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid

C16H13N3O4 — CID 174751608

IUPAC(5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid
SMILESC[C@@H](c1ccccc1)N(C(=O)O)c1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c1-11(13-5-3-2-4-6-13)18(16(20)21)15-9-12(10-17)7-8-14(15)19(22)23/h2-9,11H,1H3,(H,20,21)/t11-/m0/s1
InChIKeyOJENQHPXOHEACM-NSHDSACASA-N
MW311.30 g/mol
LogP3.71
Rot. Bonds4

About (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid

(5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid (PubChem CID 174751608) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name(5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid
PubChem CID174751608
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name(5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid
SMILESC[C@@H](c1ccccc1)N(C(=O)O)c1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c1-11(13-5-3-2-4-6-13)18(16(20)21)15-9-12(10-17)7-8-14(15)19(22)23/h2-9,11H,1H3,(H,20,21)/t11-/m0/s1
InChIKeyOJENQHPXOHEACM-NSHDSACASA-N
XLogP3.71
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.71
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'}

Analyze (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104712830
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
CID 104714079
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
CID 133478152
3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile
CID 107203501
3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
CID 104713077
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
2-(5-cyano-2-nitroanilino)-N,N-diethylpropanamide
CID 104713833
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid?
The IUPAC name of (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid (CID 174751608) is (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid.
What is the SMILES notation for (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid?
The canonical SMILES for (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid is C[C@@H](c1ccccc1)N(C(=O)O)c1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid?
The InChIKey is OJENQHPXOHEACM-NSHDSACASA-N. The full InChI is InChI=1S/C16H13N3O4/c1-11(13-5-3-2-4-6-13)18(16(20)21)15-9-12(10-17)7-8-14(15)19(22)23/h2-9,11H,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid?
(5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid has a molecular weight of 311.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid is sourced from PubChem (CID 174751608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).