methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate

C12H17N3O5 — CID 114404287

IUPACmethyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC(CO)C(C)C)n1
InChIInChI=1S/C12H17N3O5/c1-7(2)9(6-16)14-11-10(15(18)19)5-4-8(13-11)12(17)20-3/h4-5,7,9,16H,6H2,1-3H3,(H,13,14)
InChIKeyFQKPHXNRRWHFEG-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.21
Rot. Bonds6

About methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate

methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate (PubChem CID 114404287) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
PubChem CID114404287
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC(CO)C(C)C)n1
InChIInChI=1S/C12H17N3O5/c1-7(2)9(6-16)14-11-10(15(18)19)5-4-8(13-11)12(17)20-3/h4-5,7,9,16H,6H2,1-3H3,(H,13,14)
InChIKeyFQKPHXNRRWHFEG-UHFFFAOYSA-N
XLogP1.21
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404286
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 112703231
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
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-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114403954
(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol
CID 80848436
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
6-methoxy-N-(2-methylpentan-3-yl)-3-nitropyridin-2-amine
CID 79883263
2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 114045446

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate (CID 114404287) is methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NC(CO)C(C)C)n1.
What is the InChIKey of methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate?
The InChIKey is FQKPHXNRRWHFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(2)9(6-16)14-11-10(15(18)19)5-4-8(13-11)12(17)20-3/h4-5,7,9,16H,6H2,1-3H3,(H,13,14).
What are the key properties of methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate?
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114404287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).