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

C13H13N3O5 — CID 81441318

IUPAC6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
SMILESCc1ccc(CN(C)c2ncc(C(=O)O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H13N3O5/c1-8-3-4-10(21-8)7-15(2)12-11(16(19)20)5-9(6-14-12)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyFQFRMYFJPXUFKK-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.23
Rot. Bonds5

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

6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81441318) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
PubChem CID81441318
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
SMILESCc1ccc(CN(C)c2ncc(C(=O)O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H13N3O5/c1-8-3-4-10(21-8)7-15(2)12-11(16(19)20)5-9(6-14-12)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyFQFRMYFJPXUFKK-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(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81442388
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitrobenzoic acid
CID 43396367
methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate
CID 100700234
6-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101850
6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448116
6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447197
6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 58324474
2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803106
6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80773773
6-[(2-hydroxycyclohexyl)-methylamino]-5-nitropyridine-3-carboxylic acid
CID 102632500
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 4807483

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid (CID 81441318) is 6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid is Cc1ccc(CN(C)c2ncc(C(=O)O)cc2[N+](=O)[O-])o1.
What is the InChIKey of 6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is FQFRMYFJPXUFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8-3-4-10(21-8)7-15(2)12-11(16(19)20)5-9(6-14-12)13(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid?
6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-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-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81441318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).