methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate

C12H17N3O4 — CID 114403439

IUPACmethyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCCC(C)C)n1
InChIInChI=1S/C12H17N3O4/c1-8(2)6-7-13-11-10(15(17)18)5-4-9(14-11)12(16)19-3/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyFHNAUXQRWCRKKV-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.23
Rot. Bonds6

About methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate

methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate (PubChem CID 114403439) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
PubChem CID114403439
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namemethyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCCC(C)C)n1
InChIInChI=1S/C12H17N3O4/c1-8(2)6-7-13-11-10(15(17)18)5-4-9(14-11)12(16)19-3/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyFHNAUXQRWCRKKV-UHFFFAOYSA-N
XLogP2.23
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
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'}

Analyze methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
methyl 6-(4-methoxybutan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404216
methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate
CID 114404599
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114403954
6-methoxy-N-(4-methylpentyl)-3-nitropyridin-2-amine
CID 113286768
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113286719
methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate
CID 114403865

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate (CID 114403439) is methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NCCC(C)C)n1.
What is the InChIKey of methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate?
The InChIKey is FHNAUXQRWCRKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(2)6-7-13-11-10(15(17)18)5-4-9(14-11)12(16)19-3/h4-5,8H,6-7H2,1-3H3,(H,13,14).
What are the key properties of methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate?
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).