5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde

C11H12N2O — CID 174357781

IUPAC5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
SMILESCC1=NCC(C=O)Nc2ccccc21
InChIInChI=1S/C11H12N2O/c1-8-10-4-2-3-5-11(10)13-9(7-14)6-12-8/h2-5,7,9,13H,6H2,1H3
InChIKeyMLZRJXOVAHBFOA-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.49
Rot. Bonds1

About 5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde

5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde (PubChem CID 174357781) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
PubChem CID174357781
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
SMILESCC1=NCC(C=O)Nc2ccccc21
InChIInChI=1S/C11H12N2O/c1-8-10-4-2-3-5-11(10)13-9(7-14)6-12-8/h2-5,7,9,13H,6H2,1H3
InChIKeyMLZRJXOVAHBFOA-UHFFFAOYSA-N
XLogP1.49
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
The IUPAC name of 5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde (CID 174357781) is 5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde.
What is the SMILES notation for 5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
The canonical SMILES for 5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde is CC1=NCC(C=O)Nc2ccccc21.
What is the InChIKey of 5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
The InChIKey is MLZRJXOVAHBFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-8-10-4-2-3-5-11(10)13-9(7-14)6-12-8/h2-5,7,9,13H,6H2,1H3.
What are the key properties of 5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde has a molecular weight of 188.23 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde is sourced from PubChem (CID 174357781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).