2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde

C16H13BrClNO — CID 174526669

IUPAC2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde
SMILESO=CC1(Cl)c2ccccc2CN1Cc1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNO/c17-14-7-5-12(6-8-14)9-19-10-13-3-1-2-4-15(13)16(19,18)11-20/h1-8,11H,9-10H2
InChIKeyIEJMQEKPDYRZCH-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.06
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde

2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde (PubChem CID 174526669) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde
PubChem CID174526669
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde
SMILESO=CC1(Cl)c2ccccc2CN1Cc1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNO/c17-14-7-5-12(6-8-14)9-19-10-13-3-1-2-4-15(13)16(19,18)11-20/h1-8,11H,9-10H2
InChIKeyIEJMQEKPDYRZCH-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
5-Bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526546
5-Bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174526590
5-Bromo-2-[(2-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539870
5-Bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539929
5-Bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539930
2-(4-Bromophenyl)-2-pyrrolidin-1-ylacetaldehyde
CID 87416899
2-(4-Bromophenyl)-1-(isoindolin-2-yl)ethanone
CID 90283922
2-(4-Bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284837
5-bromo-2-(deuteriomethyl)spiro[1H-isoindole-3,1'-cyclopropane]-1-carbaldehyde
CID 169711271
5-Bromo-2-cyclohexyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174498266
7-Bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526547

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde (CID 174526669) is 2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde is O=CC1(Cl)c2ccccc2CN1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde?
The InChIKey is IEJMQEKPDYRZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c17-14-7-5-12(6-8-14)9-19-10-13-3-1-2-4-15(13)16(19,18)11-20/h1-8,11H,9-10H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde?
2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde has a molecular weight of 350.64 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-chloro-3H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174526669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).