5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

C16H12BrCl2NO — CID 174526589

IUPAC5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(Br)cc2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12BrCl2NO/c17-12-5-11-8-20(7-10-1-3-13(18)4-2-10)15(9-21)16(11)14(19)6-12/h1-6,9,15H,7-8H2
InChIKeyPXZVZXAIMTYGNW-UHFFFAOYSA-N
MW385.09 g/mol
LogP5.01
Rot. Bonds3

About 5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526589) has the molecular formula C16H12BrCl2NO and a molecular weight of 385.09 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526589
Molecular FormulaC16H12BrCl2NO
Molecular Weight385.09 g/mol
Exact Mass382.95
IUPAC Name5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(Br)cc2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12BrCl2NO/c17-12-5-11-8-20(7-10-1-3-13(18)4-2-10)15(9-21)16(11)14(19)6-12/h1-6,9,15H,7-8H2
InChIKeyPXZVZXAIMTYGNW-UHFFFAOYSA-N
XLogP5.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.09
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526546
7-Chloro-2-[(4-chlorophenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174539901
5-Bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539930
7-Chloro-2-[1-(4-chlorophenyl)propan-2-yl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174540073
5-Bromo-7-chloro-2-(4-chloro-benzyl)-2,3-dihydro-isoindol-1-one
CID 11639303
2-(4-Bromophenyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetaldehyde
CID 87407530
2-(3-Bromophenyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetaldehyde
CID 87407552
(2S)-2-(3-bromophenyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetaldehyde
CID 135207519
7-Chloro-2-[1-(4-chlorophenyl)ethyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526543
2-[(3-Chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526544
5-Chloro-2-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526584
2-Benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526596

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526589) is 5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2c(Cl)cc(Br)cc2CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is PXZVZXAIMTYGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2NO/c17-12-5-11-8-20(7-10-1-3-13(18)4-2-10)15(9-21)16(11)14(19)6-12/h1-6,9,15H,7-8H2.
What are the key properties of 5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 385.09 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).