2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde

C16H14ClNO — CID 174526596

IUPAC2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cccc(Cl)c2CN1Cc1ccccc1
InChIInChI=1S/C16H14ClNO/c17-15-8-4-7-13-14(15)10-18(16(13)11-19)9-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2
InChIKeyMCIQTYIDCZUOSM-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.60
Rot. Bonds3

About 2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde

2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526596) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526596
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cccc(Cl)c2CN1Cc1ccccc1
InChIInChI=1S/C16H14ClNO/c17-15-8-4-7-13-14(15)10-18(16(13)11-19)9-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2
InChIKeyMCIQTYIDCZUOSM-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.60
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

6-Chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174052780
7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde
CID 174526558
5-Chloro-2-(cyclopropylmethyl)-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526566
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526586
5-Chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526594
7-Chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526613
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526637
2-Benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526667
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526677
7-Chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526691
2-[(4-Fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539900
7-Chloro-2-[(4-chlorophenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174539901

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde (CID 174526596) is 2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2cccc(Cl)c2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is MCIQTYIDCZUOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c17-15-8-4-7-13-14(15)10-18(16(13)11-19)9-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2.
What are the key properties of 2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde?
2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 271.75 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).