(2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate

C15H14ClNO2 — CID 47124146

IUPAC(2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2ccnc(Cl)c2)c1C
InChIInChI=1S/C15H14ClNO2/c1-9-4-5-10(2)14(11(9)3)19-15(18)12-6-7-17-13(16)8-12/h4-8H,1-3H3
InChIKeyBMQGTMRPMSCWOW-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.88
Rot. Bonds2

About (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate

(2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate (PubChem CID 47124146) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate
PubChem CID47124146
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name(2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2ccnc(Cl)c2)c1C
InChIInChI=1S/C15H14ClNO2/c1-9-4-5-10(2)14(11(9)3)19-15(18)12-6-7-17-13(16)8-12/h4-8H,1-3H3
InChIKeyBMQGTMRPMSCWOW-UHFFFAOYSA-N
XLogP3.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate 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

propyl 2-chloropyridine-4-carboxylate
CID 24723709
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23831358
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23971506
1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 24723731
1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one
CID 140967080
1-(3,4-dichlorophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43801034
1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone
CID 162417624
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887941
2-chloro-N-(4,5-dimethoxy-2-methylphenyl)pyridine-4-carboxamide
CID 32694497
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611
S-(4-methylphenyl) 2-chloropyridine-4-carbothioate
CID 2800348
butanamide;2-chloropyridine-4-carboxamide
CID 174570819

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate (CID 47124146) is (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate is Cc1ccc(C)c(OC(=O)c2ccnc(Cl)c2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate?
The InChIKey is BMQGTMRPMSCWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-9-4-5-10(2)14(11(9)3)19-15(18)12-6-7-17-13(16)8-12/h4-8H,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate?
(2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate has a molecular weight of 275.74 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 47124146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).