5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde

C16H12ClIN2O — CID 174272501

IUPAC5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
SMILESO=CC1CN=C(c2ccccc2Cl)c2cc(I)ccc2N1
InChIInChI=1S/C16H12ClIN2O/c17-14-4-2-1-3-12(14)16-13-7-10(18)5-6-15(13)20-11(9-21)8-19-16/h1-7,9,11,20H,8H2
InChIKeyWRUNOEKIQCWTMC-UHFFFAOYSA-N
MW410.64 g/mol
LogP3.78
Rot. Bonds2

About 5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde

5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde (PubChem CID 174272501) has the molecular formula C16H12ClIN2O and a molecular weight of 410.64 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
PubChem CID174272501
Molecular FormulaC16H12ClIN2O
Molecular Weight410.64 g/mol
Exact Mass409.97
IUPAC Name5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
SMILESO=CC1CN=C(c2ccccc2Cl)c2cc(I)ccc2N1
InChIInChI=1S/C16H12ClIN2O/c17-14-4-2-1-3-12(14)16-13-7-10(18)5-6-15(13)20-11(9-21)8-19-16/h1-7,9,11,20H,8H2
InChIKeyWRUNOEKIQCWTMC-UHFFFAOYSA-N
XLogP3.78
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
CID 175405978
5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
CID 174357781
5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
CID 175253557
5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
CID 175253555
5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one
CID 150497387
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
7-bromo-5-(2-chlorophenyl)-8-methoxy-2,3-dihydro-1H-1,4-benzodiazepine
CID 142688270
8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate
CID 173450126
5-(2-chlorophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332589
5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865803
3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414162
(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 1372514

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
The IUPAC name of 5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde (CID 174272501) is 5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde.
What is the SMILES notation for 5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
The canonical SMILES for 5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde is O=CC1CN=C(c2ccccc2Cl)c2cc(I)ccc2N1.
What is the InChIKey of 5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
The InChIKey is WRUNOEKIQCWTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClIN2O/c17-14-4-2-1-3-12(14)16-13-7-10(18)5-6-15(13)20-11(9-21)8-19-16/h1-7,9,11,20H,8H2.
What are the key properties of 5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde has a molecular weight of 410.64 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde is sourced from PubChem (CID 174272501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).