2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid

C13H9ClN2O5 — CID 107341394

IUPAC2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
SMILESO=C(O)c1c(OCc2ccncc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O5/c14-9-6-15-5-4-8(9)7-21-11-3-1-2-10(16(19)20)12(11)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyLPZXNOXUESCKRS-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.92
Rot. Bonds5

About 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid

2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid (PubChem CID 107341394) has the molecular formula C13H9ClN2O5 and a molecular weight of 308.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
PubChem CID107341394
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Name2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
SMILESO=C(O)c1c(OCc2ccncc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O5/c14-9-6-15-5-4-8(9)7-21-11-3-1-2-10(16(19)20)12(11)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyLPZXNOXUESCKRS-UHFFFAOYSA-N
XLogP2.92
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic 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

2-chloro-6-[(3-chloro-4-pyridinyl)methoxy]benzoic acid
CID 113276788
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 115984800
2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 107341203
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
3-[(3-chloro-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 82826328
2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342080
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
methyl 2-amino-6-[(3-chloro-4-pyridinyl)methoxy]benzoate
CID 107341776
2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
CID 104825111
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-4-carboxylic acid
CID 81439548
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid?
The IUPAC name of 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid (CID 107341394) is 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid is O=C(O)c1c(OCc2ccncc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid?
The InChIKey is LPZXNOXUESCKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5/c14-9-6-15-5-4-8(9)7-21-11-3-1-2-10(16(19)20)12(11)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid?
2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid has a molecular weight of 308.68 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid is sourced from PubChem (CID 107341394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).