(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide

C13H16N4O3 — CID 107144173

IUPAC(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
SMILESCCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N4O3/c1-2-3-4-11(15)13(18)16-12-6-5-10(17(19)20)7-9(12)8-14/h5-7,11H,2-4,15H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyRMFNDZIKAPQOQK-NSHDSACASA-N
MW276.30 g/mol
LogP1.92
Rot. Bonds6

About (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide

(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide (PubChem CID 107144173) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
PubChem CID107144173
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
SMILESCCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N4O3/c1-2-3-4-11(15)13(18)16-12-6-5-10(17(19)20)7-9(12)8-14/h5-7,11H,2-4,15H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyRMFNDZIKAPQOQK-NSHDSACASA-N
XLogP1.92
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
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'}

Analyze (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide 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

(2S)-2-amino-N-(4-bromo-2-cyanophenyl)hexanamide
CID 107146322
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide
CID 107145335
2-amino-N-(2-hydroxy-4-nitrophenyl)-4-methylsulfonylbutanamide
CID 107744189
(2S)-2-amino-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 107744397
2-amino-N-(2-chloro-4-nitrophenyl)-5-methoxypentanamide
CID 81083150
(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide?
The IUPAC name of (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide (CID 107144173) is (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide?
The canonical SMILES for (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide is CCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide?
The InChIKey is RMFNDZIKAPQOQK-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-3-4-11(15)13(18)16-12-6-5-10(17(19)20)7-9(12)8-14/h5-7,11H,2-4,15H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide?
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide has a molecular weight of 276.30 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide is sourced from PubChem (CID 107144173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).