6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid

C14H14ClNO2 — CID 123964918

IUPAC6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1c(Cl)cccc1NC1C=CC=CC1C(=O)O
InChIInChI=1S/C14H14ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,10,13,16H,1H3,(H,17,18)
InChIKeyKNHIKPYOJYGCMF-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.26
Rot. Bonds3

About 6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid

6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 123964918) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID123964918
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1c(Cl)cccc1NC1C=CC=CC1C(=O)O
InChIInChI=1S/C14H14ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,10,13,16H,1H3,(H,17,18)
InChIKeyKNHIKPYOJYGCMF-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 588174
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(1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100694137
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
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CID 98094328
3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid
CID 175133979
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
3-chloro-N-cyclohexyl-2-methylaniline
CID 29276475
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine
CID 43511461
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid (CID 123964918) is 6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid is Cc1c(Cl)cccc1NC1C=CC=CC1C(=O)O.
What is the InChIKey of 6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KNHIKPYOJYGCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,10,13,16H,1H3,(H,17,18).
What are the key properties of 6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid?
6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 263.72 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylanilino)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 123964918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).