4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid

C12H14N4O4 — CID 82812903

IUPAC4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-12(2,5-3-9(17)18)15-11-10(16(19)20)8(7-13)4-6-14-11/h4,6H,3,5H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyWWNDINOZKFBKCR-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.92
Rot. Bonds6

About 4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid

4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid (PubChem CID 82812903) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
PubChem CID82812903
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-12(2,5-3-9(17)18)15-11-10(16(19)20)8(7-13)4-6-14-11/h4,6H,3,5H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyWWNDINOZKFBKCR-UHFFFAOYSA-N
XLogP1.92
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methylpropanamide
CID 82813128
2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile
CID 104858403
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
CID 82813746
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108642
5-[(4-cyano-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238915
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 115697003
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 81131671
2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82813436
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170893
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile
CID 80718459

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid (CID 82812903) is 4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)Nc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The InChIKey is WWNDINOZKFBKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-12(2,5-3-9(17)18)15-11-10(16(19)20)8(7-13)4-6-14-11/h4,6H,3,5H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid has a molecular weight of 278.27 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82812903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).