3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde

C17H14ClNO — CID 14567274

IUPAC3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde
SMILESCN1C(Cl)=C(C=O)c2ccccc2C1c1ccccc1
InChIInChI=1S/C17H14ClNO/c1-19-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15(11-20)17(19)18/h2-11,16H,1H3
InChIKeyDTMANEMNJSUHQS-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.83
Rot. Bonds2

About 3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde

3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde (PubChem CID 14567274) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde
PubChem CID14567274
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde
SMILESCN1C(Cl)=C(C=O)c2ccccc2C1c1ccccc1
InChIInChI=1S/C17H14ClNO/c1-19-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15(11-20)17(19)18/h2-11,16H,1H3
InChIKeyDTMANEMNJSUHQS-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorophenyl)-5-methyl-6H-phenanthridine
CID 59051726
3-(4-fluorophenyl)-2-methyl-3H-isoindol-1-one
CID 132524924
3-chloro-2-phenyl-2H-chromene-4-carbaldehyde
CID 13393803
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
1,4-dimethyl-5-phenyl-2,5-dihydropyrrole-3-carbaldehyde
CID 100941784
3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one
CID 86095463
7-chloro-1,4-dimethyl-5-phenyl-5H-1,4-benzodiazepine-2,3-dione
CID 72941624
5-ethyl-6-phenyl-6H-phenanthridine-1,2-diamine
CID 140981328
4-amino-2-methyl-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 13308582
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
CID 118601687
2-(2-chlorophenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 3121405
6-deuterio-5-methyl-6-phenylphenanthridine
CID 59051862

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde?
The IUPAC name of 3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde (CID 14567274) is 3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde.
What is the SMILES notation for 3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde?
The canonical SMILES for 3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde is CN1C(Cl)=C(C=O)c2ccccc2C1c1ccccc1.
What is the InChIKey of 3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde?
The InChIKey is DTMANEMNJSUHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-19-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15(11-20)17(19)18/h2-11,16H,1H3.
What are the key properties of 3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde?
3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde has a molecular weight of 283.76 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1-phenyl-1H-isoquinoline-4-carbaldehyde is sourced from PubChem (CID 14567274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).