3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde

C17H12ClNO — CID 14567289

IUPAC3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde
SMILESCc1ccc2c(-c3ccccc3)nc(Cl)c(C=O)c2c1
InChIInChI=1S/C17H12ClNO/c1-11-7-8-13-14(9-11)15(10-20)17(18)19-16(13)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyZFTCKKKFXRXGHO-UHFFFAOYSA-N
MW281.74 g/mol
LogP4.68
Rot. Bonds2

About 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde

3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde (PubChem CID 14567289) has the molecular formula C17H12ClNO and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde
PubChem CID14567289
Molecular FormulaC17H12ClNO
Molecular Weight281.74 g/mol
Exact Mass281.06
IUPAC Name3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde
SMILESCc1ccc2c(-c3ccccc3)nc(Cl)c(C=O)c2c1
InChIInChI=1S/C17H12ClNO/c1-11-7-8-13-14(9-11)15(10-20)17(18)19-16(13)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyZFTCKKKFXRXGHO-UHFFFAOYSA-N
XLogP4.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde 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

3-chloro-1-pyridin-4-ylisoquinoline-4-carbaldehyde
CID 23467882
2,4,8-trimethyl-6-phenylphenanthridine
CID 122225138
9-methoxy-2-methyl-6-phenylphenanthridine
CID 50902217
2,9-dimethyl-5-phenylpyrazolo[5,1-a]isoquinoline-1-carbaldehyde
CID 102203138
4-methyl-2,6-diphenylpyrimidine-5-carbaldehyde
CID 14878093
8-methyl-1-phenylnaphtho[2,1-f]isoquinoline
CID 118595090
4-chloro-2-methyl-6-(5-methyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde
CID 114734107
6-iodo-3-methyl-2-phenylquinoline-4-carbaldehyde
CID 141487459
2,4-dichloroquinoline-3-carbaldehyde
CID 14920516
8-methyl-4-phenyl-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135030288
4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde
CID 80725525
6-methyl-N,4-diphenylquinazolin-2-amine
CID 782168

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde?
The IUPAC name of 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde (CID 14567289) is 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde.
What is the SMILES notation for 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde?
The canonical SMILES for 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde is Cc1ccc2c(-c3ccccc3)nc(Cl)c(C=O)c2c1.
What is the InChIKey of 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde?
The InChIKey is ZFTCKKKFXRXGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO/c1-11-7-8-13-14(9-11)15(10-20)17(18)19-16(13)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde?
3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde has a molecular weight of 281.74 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde is sourced from PubChem (CID 14567289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).