4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid

C16H16N4O4 — CID 122059125

IUPAC4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C16H16N4O4/c1-16(2,6-5-15(21)22)19-14-7-10(9-17)12-8-11(20(23)24)3-4-13(12)18-14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyZLRJKWHDJGTZMM-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.07
Rot. Bonds6

About 4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid

4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid (PubChem CID 122059125) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
PubChem CID122059125
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C16H16N4O4/c1-16(2,6-5-15(21)22)19-14-7-10(9-17)12-8-11(20(23)24)3-4-13(12)18-14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyZLRJKWHDJGTZMM-UHFFFAOYSA-N
XLogP3.07
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.07
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

3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133323786
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
CID 62043080
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 82812903
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid (CID 122059125) is 4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid?
The InChIKey is ZLRJKWHDJGTZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-16(2,6-5-15(21)22)19-14-7-10(9-17)12-8-11(20(23)24)3-4-13(12)18-14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid?
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid has a molecular weight of 328.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122059125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).