1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde

C13H16N2O2 — CID 174404177

IUPAC1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
SMILESCOCCN1c2ccccc2C=NCC1C=O
InChIInChI=1S/C13H16N2O2/c1-17-7-6-15-12(10-16)9-14-8-11-4-2-3-5-13(11)15/h2-5,8,10,12H,6-7,9H2,1H3
InChIKeyIBTTVHVCPJDQRM-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.14
Rot. Bonds4

About 1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde

1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde (PubChem CID 174404177) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
PubChem CID174404177
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
SMILESCOCCN1c2ccccc2C=NCC1C=O
InChIInChI=1S/C13H16N2O2/c1-17-7-6-15-12(10-16)9-14-8-11-4-2-3-5-13(11)15/h2-5,8,10,12H,6-7,9H2,1H3
InChIKeyIBTTVHVCPJDQRM-UHFFFAOYSA-N
XLogP1.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The IUPAC name of 1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde (CID 174404177) is 1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde.
What is the SMILES notation for 1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The canonical SMILES for 1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde is COCCN1c2ccccc2C=NCC1C=O.
What is the InChIKey of 1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The InChIKey is IBTTVHVCPJDQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-17-7-6-15-12(10-16)9-14-8-11-4-2-3-5-13(11)15/h2-5,8,10,12H,6-7,9H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde has a molecular weight of 232.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde is sourced from PubChem (CID 174404177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).