(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide

C13H16N4O3 — CID 104903546

IUPAC(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
SMILESCC(C)C[C@@H](N)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-8(2)5-10(15)13(18)16-11-4-3-9(7-14)6-12(11)17(19)20/h3-4,6,8,10H,5,15H2,1-2H3,(H,16,18)/t10-/m1/s1
InChIKeyMZCMZGLACLQBRA-SNVBAGLBSA-N
MW276.30 g/mol
LogP1.78
Rot. Bonds5

About (2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide

(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide (PubChem CID 104903546) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
PubChem CID104903546
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
SMILESCC(C)C[C@@H](N)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-8(2)5-10(15)13(18)16-11-4-3-9(7-14)6-12(11)17(19)20/h3-4,6,8,10H,5,15H2,1-2H3,(H,16,18)/t10-/m1/s1
InChIKeyMZCMZGLACLQBRA-SNVBAGLBSA-N
XLogP1.78
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.78
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'}

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Related Compounds

2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
CID 78965252
3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
CID 106112938
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 61178947
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile
CID 66179996
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
(2R)-2-amino-N-(2-cyanophenyl)-4-methylpentanamide
CID 104902583
3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid
CID 64896844

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide?
The IUPAC name of (2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide (CID 104903546) is (2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide.
What is the SMILES notation for (2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide?
The canonical SMILES for (2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide is CC(C)C[C@@H](N)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide?
The InChIKey is MZCMZGLACLQBRA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(2)5-10(15)13(18)16-11-4-3-9(7-14)6-12(11)17(19)20/h3-4,6,8,10H,5,15H2,1-2H3,(H,16,18)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide?
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide has a molecular weight of 276.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide is sourced from PubChem (CID 104903546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).