6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid

C13H13N3O5 — CID 114403775

IUPAC6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid
SMILESCc1occc1CN(C)c1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-8-9(5-6-21-8)7-15(2)12-11(16(19)20)4-3-10(14-12)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyWKVQXMICYDWLKI-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.23
Rot. Bonds5

About 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid

6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid (PubChem CID 114403775) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid
PubChem CID114403775
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid
SMILESCc1occc1CN(C)c1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-8-9(5-6-21-8)7-15(2)12-11(16(19)20)4-3-10(14-12)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyWKVQXMICYDWLKI-UHFFFAOYSA-N
XLogP2.23
TPSA109.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
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'}

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Related Compounds

6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403637
methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate
CID 100700234
6-[methyl-[3-(methylamino)-3-oxopropyl]amino]-5-nitropyridine-2-carboxylic acid
CID 106916004
6-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrazine-2-carboxylic acid
CID 66457051
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104529580
6-(N-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403394
6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid
CID 67420399
4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 61426456
1-[5-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanol
CID 115964400
6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403907
3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 86787096

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid (CID 114403775) is 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid is Cc1occc1CN(C)c1nc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid?
The InChIKey is WKVQXMICYDWLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8-9(5-6-21-8)7-15(2)12-11(16(19)20)4-3-10(14-12)13(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid?
6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).