6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid

C13H13N3O5 — CID 81442388

IUPAC6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCCN(Cc1ccco1)c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-2-15(8-10-4-3-5-21-10)12-11(16(19)20)6-9(7-14-12)13(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyNGKXSKYTWKIAQR-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.31
Rot. Bonds6

About 6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid

6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81442388) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID81442388
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCCN(Cc1ccco1)c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-2-15(8-10-4-3-5-21-10)12-11(16(19)20)6-9(7-14-12)13(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyNGKXSKYTWKIAQR-UHFFFAOYSA-N
XLogP2.31
TPSA109.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.31
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

5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid
CID 61421164
2-N-ethyl-2-N-(furan-2-ylmethyl)-3-nitropyridine-2,6-diamine
CID 80796190
6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81441318
6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 58324474
4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80795257
5-amino-2-[ethyl(furan-2-ylmethyl)amino]pyridine-4-carboxylic acid
CID 114090156
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
3-[ethyl(furan-2-ylmethyl)amino]pyridazine-4-carboxylic acid
CID 80516869
6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
6-[ethyl(furan-2-ylmethyl)amino]pyrazine-2-carboxylic acid
CID 66456851
4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 55511028

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid (CID 81442388) is 6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid is CCN(Cc1ccco1)c1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is NGKXSKYTWKIAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-15(8-10-4-3-5-21-10)12-11(16(19)20)6-9(7-14-12)13(17)18/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid?
6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81442388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).