6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid

C13H16N4O4 — CID 103469962

IUPAC6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
SMILESCC(CCNc1ncc(C#N)cc1[N+](=O)[O-])CCC(=O)O
InChIInChI=1S/C13H16N4O4/c1-9(2-3-12(18)19)4-5-15-13-11(17(20)21)6-10(7-14)8-16-13/h6,8-9H,2-5H2,1H3,(H,15,16)(H,18,19)
InChIKeyPHTGCEGHQXTLAQ-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.16
Rot. Bonds8

About 6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid

6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid (PubChem CID 103469962) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
PubChem CID103469962
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
SMILESCC(CCNc1ncc(C#N)cc1[N+](=O)[O-])CCC(=O)O
InChIInChI=1S/C13H16N4O4/c1-9(2-3-12(18)19)4-5-15-13-11(17(20)21)6-10(7-14)8-16-13/h6,8-9H,2-5H2,1H3,(H,15,16)(H,18,19)
InChIKeyPHTGCEGHQXTLAQ-UHFFFAOYSA-N
XLogP2.16
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.16
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

6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472107
6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472118
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
6-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471625
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 103469988
6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
CID 103472042
6-[2-(1-methylpiperidin-4-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472122
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998
6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 106049011
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid
CID 103470081
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid?
The IUPAC name of 6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid (CID 103469962) is 6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid is CC(CCNc1ncc(C#N)cc1[N+](=O)[O-])CCC(=O)O.
What is the InChIKey of 6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid?
The InChIKey is PHTGCEGHQXTLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-9(2-3-12(18)19)4-5-15-13-11(17(20)21)6-10(7-14)8-16-13/h6,8-9H,2-5H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid?
6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid has a molecular weight of 292.30 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid is sourced from PubChem (CID 103469962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).