3-(3-carboxy-2-methylphenyl)-4-chlorophenolate

C14H10ClO3- — CID 86307301

IUPAC3-(3-carboxy-2-methylphenyl)-4-chlorophenolate
SMILESCc1c(C(=O)O)cccc1-c1cc([O-])ccc1Cl
InChIInChI=1S/C14H11ClO3/c1-8-10(3-2-4-11(8)14(17)18)12-7-9(16)5-6-13(12)15/h2-7,16H,1H3,(H,17,18)/p-1
InChIKeyIKXZFFSKUCRXOB-UHFFFAOYSA-M
MW261.68 g/mol
LogP3.09
Rot. Bonds2

About 3-(3-carboxy-2-methylphenyl)-4-chlorophenolate

3-(3-carboxy-2-methylphenyl)-4-chlorophenolate (PubChem CID 86307301) has the molecular formula C14H10ClO3- and a molecular weight of 261.68 g/mol. Its IUPAC name is 3-(3-carboxy-2-methylphenyl)-4-chlorophenolate.

Molecular Properties

Compound Name3-(3-carboxy-2-methylphenyl)-4-chlorophenolate
PubChem CID86307301
Molecular FormulaC14H10ClO3-
Molecular Weight261.68 g/mol
Exact Mass261.03
IUPAC Name3-(3-carboxy-2-methylphenyl)-4-chlorophenolate
SMILESCc1c(C(=O)O)cccc1-c1cc([O-])ccc1Cl
InChIInChI=1S/C14H11ClO3/c1-8-10(3-2-4-11(8)14(17)18)12-7-9(16)5-6-13(12)15/h2-7,16H,1H3,(H,17,18)/p-1
InChIKeyIKXZFFSKUCRXOB-UHFFFAOYSA-M
XLogP3.09
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-(2,3-dichlorophenyl)-2-methylbenzoic acid
CID 53227646
3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
CID 157377441
3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid
CID 53227174
2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid
CID 115503084
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(2-fluoro-3-hydroxyphenyl)-2-methylbenzoic acid
CID 90271210
2-methyl-3-(4-methylthiophen-2-yl)benzoic acid
CID 53445619
3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid
CID 79731849
2-methyl-3-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405299

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-2-methylphenyl)-4-chlorophenolate?
The IUPAC name of 3-(3-carboxy-2-methylphenyl)-4-chlorophenolate (CID 86307301) is 3-(3-carboxy-2-methylphenyl)-4-chlorophenolate.
What is the SMILES notation for 3-(3-carboxy-2-methylphenyl)-4-chlorophenolate?
The canonical SMILES for 3-(3-carboxy-2-methylphenyl)-4-chlorophenolate is Cc1c(C(=O)O)cccc1-c1cc([O-])ccc1Cl.
What is the InChIKey of 3-(3-carboxy-2-methylphenyl)-4-chlorophenolate?
The InChIKey is IKXZFFSKUCRXOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11ClO3/c1-8-10(3-2-4-11(8)14(17)18)12-7-9(16)5-6-13(12)15/h2-7,16H,1H3,(H,17,18)/p-1.
What are the key properties of 3-(3-carboxy-2-methylphenyl)-4-chlorophenolate?
3-(3-carboxy-2-methylphenyl)-4-chlorophenolate has a molecular weight of 261.68 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxy-2-methylphenyl)-4-chlorophenolate is sourced from PubChem (CID 86307301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).