3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid

C14H10ClNO5 — CID 115512523

IUPAC3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid
SMILESCOc1cc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C14H10ClNO5/c1-21-13-7-8(2-3-12(13)15)9-4-10(14(17)18)6-11(5-9)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyMKGPYZMMJYYEOP-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.62
Rot. Bonds4

About 3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid

3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid (PubChem CID 115512523) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid
PubChem CID115512523
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid
SMILESCOc1cc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C14H10ClNO5/c1-21-13-7-8(2-3-12(13)15)9-4-10(14(17)18)6-11(5-9)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyMKGPYZMMJYYEOP-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

3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
3-(2-chlorophenyl)-5-nitrobenzoic acid
CID 53225811
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
5-(3-carboxy-5-methoxyphenyl)-2-chlorobenzoic acid
CID 53228184
3-(2,3-dichlorophenyl)-5-nitrobenzoic acid
CID 53227665
3-nitro-5-(4-propylphenyl)benzoic acid
CID 115512454
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
4-(3,4-dichlorophenyl)-3,5-dimethoxybenzoic acid
CID 16768707

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid (CID 115512523) is 3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid is COc1cc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid?
The InChIKey is MKGPYZMMJYYEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c1-21-13-7-8(2-3-12(13)15)9-4-10(14(17)18)6-11(5-9)16(19)20/h2-7H,1H3,(H,17,18).
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid?
3-(4-chloro-3-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 3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid is sourced from PubChem (CID 115512523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).