6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid

C14H11Cl2NO2 — CID 164516784

IUPAC6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
SMILESCc1ccc(Cl)c(N[13c]2[13cH][13cH][13cH][13cH][13c]2C(=O)O)c1Cl
InChIInChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/i2+1,3+1,4+1,5+1,9+1,11+1
InChIKeySBDNJUWAMKYJOX-JREQKAILSA-N
MW302.11 g/mol
LogP4.74
Rot. Bonds3

About 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid

6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid (PubChem CID 164516784) has the molecular formula C14H11Cl2NO2 and a molecular weight of 302.11 g/mol. Its IUPAC name is 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
PubChem CID164516784
Molecular FormulaC14H11Cl2NO2
Molecular Weight302.11 g/mol
Exact Mass301.04
IUPAC Name6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
SMILESCc1ccc(Cl)c(N[13c]2[13cH][13cH][13cH][13cH][13c]2C(=O)O)c1Cl
InChIInChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/i2+1,3+1,4+1,5+1,9+1,11+1
InChIKeySBDNJUWAMKYJOX-JREQKAILSA-N
XLogP4.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139145966
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
2-(3,6-dichloro-2-methylanilino)benzoic acid
CID 76852316
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate
CID 23663959
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;dihydrate
CID 23702523
2-(2,6-dichloro-3-methylanilino)-N-(hydroxymethyl)benzamide
CID 57034426
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
N-[1-[2-(2,6-dichloro-3-methylanilino)phenyl]ethylidene]hydroxylamine
CID 86744462
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid
CID 174808608
azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70150385
butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 24752851

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid (CID 164516784) is 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid is Cc1ccc(Cl)c(N[13c]2[13cH][13cH][13cH][13cH][13c]2C(=O)O)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid?
The InChIKey is SBDNJUWAMKYJOX-JREQKAILSA-N. The full InChI is InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/i2+1,3+1,4+1,5+1,9+1,11+1.
What are the key properties of 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid?
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid has a molecular weight of 302.11 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 164516784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).