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

C10H14N4O4 — CID 81066215

IUPAC4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
SMILESCC(CNc1ccc([N+](=O)[O-])c(N)n1)CC(=O)O
InChIInChI=1S/C10H14N4O4/c1-6(4-9(15)16)5-12-8-3-2-7(14(17)18)10(11)13-8/h2-3,6H,4-5H2,1H3,(H,15,16)(H3,11,12,13)
InChIKeyIFQJUOHWYJYDKM-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.09
Rot. Bonds6

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

4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid (PubChem CID 81066215) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
PubChem CID81066215
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
SMILESCC(CNc1ccc([N+](=O)[O-])c(N)n1)CC(=O)O
InChIInChI=1S/C10H14N4O4/c1-6(4-9(15)16)5-12-8-3-2-7(14(17)18)10(11)13-8/h2-3,6H,4-5H2,1H3,(H,15,16)(H3,11,12,13)
InChIKeyIFQJUOHWYJYDKM-UHFFFAOYSA-N
XLogP1.09
TPSA131.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.09
H-Bond Donors ≤ 53
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-N-[2-(dimethylamino)propyl]-3-nitropyridine-2,6-diamine
CID 79825900
1-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methoxypropan-2-ol
CID 79815785
2-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 114176414
methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
CID 79826081
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
CID 68711250
6-N-(2-ethylhexyl)-3-nitropyridine-2,6-diamine
CID 107816541
1-[(6-amino-5-nitro-2-pyridinyl)amino]pentan-3-ol
CID 113497685
2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-cyclopropylpropanoic acid
CID 79825656
2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methoxybutanoic acid
CID 79827232
2-[1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81162036
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
3-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097286

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid (CID 81066215) is 4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid is CC(CNc1ccc([N+](=O)[O-])c(N)n1)CC(=O)O.
What is the InChIKey of 4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The InChIKey is IFQJUOHWYJYDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-6(4-9(15)16)5-12-8-3-2-7(14(17)18)10(11)13-8/h2-3,6H,4-5H2,1H3,(H,15,16)(H3,11,12,13).
What are the key properties of 4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid?
4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid has a molecular weight of 254.25 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81066215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).