2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid

C14H10ClNO5 — CID 23433489

IUPAC2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid
SMILESCOc1c(Cl)cccc1-c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H10ClNO5/c1-21-13-10(3-2-4-12(13)15)9-6-5-8(16(19)20)7-11(9)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyVKUMBDJYRSHKGW-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.62
Rot. Bonds4

About 2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid

2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid (PubChem CID 23433489) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid
PubChem CID23433489
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid
SMILESCOc1c(Cl)cccc1-c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H10ClNO5/c1-21-13-10(3-2-4-12(13)15)9-6-5-8(16(19)20)7-11(9)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyVKUMBDJYRSHKGW-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
CID 161054765
CID 161054765
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
1-(2-chlorophenyl)-2-methoxy-4-nitrobenzene
CID 134109564
2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid
CID 53227505
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
CID 17358222
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid?
The IUPAC name of 2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid (CID 23433489) is 2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid is COc1c(Cl)cccc1-c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid?
The InChIKey is VKUMBDJYRSHKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c1-21-13-10(3-2-4-12(13)15)9-6-5-8(16(19)20)7-11(9)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid?
2-(3-chloro-2-methoxyphenyl)-5-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-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid is sourced from PubChem (CID 23433489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).