2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid

C14H10ClNO5 — CID 53227505

IUPAC2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid
SMILESCOc1ccc(Cl)c(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1
InChIInChI=1S/C14H10ClNO5/c1-21-9-3-5-13(15)12(7-9)11-6-8(16(19)20)2-4-10(11)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyLTGNZBNBRWOVNE-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.62
Rot. Bonds4

About 2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid

2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid (PubChem CID 53227505) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid
PubChem CID53227505
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid
SMILESCOc1ccc(Cl)c(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1
InChIInChI=1S/C14H10ClNO5/c1-21-9-3-5-13(15)12(7-9)11-6-8(16(19)20)2-4-10(11)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyLTGNZBNBRWOVNE-UHFFFAOYSA-N
XLogP3.62
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
CID 102343962
2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid
CID 53226249
CID 161054765
CID 161054765
(2-chloro-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 12585195
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
2-(2-chloro-5-methoxyphenyl)-5-fluorobenzoic acid
CID 53227485
2-chloro-4-(4-nitrophenoxy)benzoic acid
CID 62944604
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
CID 53225236
2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid
CID 23433489

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid (CID 53227505) is 2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid is COc1ccc(Cl)c(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1.
What is the InChIKey of 2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid?
The InChIKey is LTGNZBNBRWOVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c1-21-9-3-5-13(15)12(7-9)11-6-8(16(19)20)2-4-10(11)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid?
2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid has a molecular weight of 307.69 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid is sourced from PubChem (CID 53227505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).