6-heptoxy-5-nitropyridine-2-carboxylic acid

C13H18N2O5 — CID 114403198

IUPAC6-heptoxy-5-nitropyridine-2-carboxylic acid
SMILESCCCCCCCOc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-2-3-4-5-6-9-20-12-11(15(18)19)8-7-10(14-12)13(16)17/h7-8H,2-6,9H2,1H3,(H,16,17)
InChIKeyKUHCUFSLVPOZLB-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.04
Rot. Bonds9

About 6-heptoxy-5-nitropyridine-2-carboxylic acid

6-heptoxy-5-nitropyridine-2-carboxylic acid (PubChem CID 114403198) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 6-heptoxy-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-heptoxy-5-nitropyridine-2-carboxylic acid
PubChem CID114403198
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name6-heptoxy-5-nitropyridine-2-carboxylic acid
SMILESCCCCCCCOc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-2-3-4-5-6-9-20-12-11(15(18)19)8-7-10(14-12)13(16)17/h7-8H,2-6,9H2,1H3,(H,16,17)
InChIKeyKUHCUFSLVPOZLB-UHFFFAOYSA-N
XLogP3.04
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-heptoxy-5-nitropyridine-2-carboxylic acid 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

6-ethoxy-5-nitropyridine-2-carboxylic acid
CID 114403118
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
CID 114403164
6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid
CID 102739947
5-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 114403116
5-nitro-6-phenylmethoxypyridine-2-carboxylic acid
CID 22565263
5-nitro-6-(octylamino)pyridine-2-carboxylic acid
CID 114404374
6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid
CID 114403254
6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 171358404
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
5-amino-6-butoxypyridine-2-carboxylic acid
CID 114408773
2-nitro-6-octadecoxybenzoic acid
CID 68844040

Frequently Asked Questions

What is the IUPAC name of 6-heptoxy-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-heptoxy-5-nitropyridine-2-carboxylic acid (CID 114403198) is 6-heptoxy-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-heptoxy-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-heptoxy-5-nitropyridine-2-carboxylic acid is CCCCCCCOc1nc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-heptoxy-5-nitropyridine-2-carboxylic acid?
The InChIKey is KUHCUFSLVPOZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-3-4-5-6-9-20-12-11(15(18)19)8-7-10(14-12)13(16)17/h7-8H,2-6,9H2,1H3,(H,16,17).
What are the key properties of 6-heptoxy-5-nitropyridine-2-carboxylic acid?
6-heptoxy-5-nitropyridine-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptoxy-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).