4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid

C14H10ClNO5 — CID 53227527

IUPAC4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C14H10ClNO5/c1-21-13-5-3-8(6-11(13)15)9-2-4-10(14(17)18)12(7-9)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyXDCDSHYIIWOETA-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.62
Rot. Bonds4

About 4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid

4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid (PubChem CID 53227527) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
PubChem CID53227527
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C14H10ClNO5/c1-21-13-5-3-8(6-11(13)15)9-2-4-10(14(17)18)12(7-9)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyXDCDSHYIIWOETA-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

5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-bromo-5-(3-chloro-4-methoxyphenyl)benzoic acid
CID 114026544
1-[2-chloro-4-(3-chloro-4-methoxyphenyl)phenyl]ethanone
CID 82779649
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
2-chloro-4-(4-fluoro-3-methoxyphenyl)benzoic acid
CID 53226579
2-(3-chloro-4-methoxyphenyl)-5-fluorobenzoic acid
CID 53211241

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid (CID 53227527) is 4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid is COc1ccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid?
The InChIKey is XDCDSHYIIWOETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c1-21-13-5-3-8(6-11(13)15)9-2-4-10(14(17)18)12(7-9)16(19)20/h2-7H,1H3,(H,17,18).
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid?
4-(3-chloro-4-methoxyphenyl)-2-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 4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid is sourced from PubChem (CID 53227527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).