1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde

C12H13NO2 — CID 84671403

IUPAC1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde
SMILESCN1C(=O)CCCc2ccc(C=O)cc21
InChIInChI=1S/C12H13NO2/c1-13-11-7-9(8-14)5-6-10(11)3-2-4-12(13)15/h5-8H,2-4H2,1H3
InChIKeyCGVRGRWRGCNSKX-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.80
Rot. Bonds1

About 1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde

1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde (PubChem CID 84671403) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde
PubChem CID84671403
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde
SMILESCN1C(=O)CCCc2ccc(C=O)cc21
InChIInChI=1S/C12H13NO2/c1-13-11-7-9(8-14)5-6-10(11)3-2-4-12(13)15/h5-8H,2-4H2,1H3
InChIKeyCGVRGRWRGCNSKX-UHFFFAOYSA-N
XLogP1.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde?
The IUPAC name of 1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde (CID 84671403) is 1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde.
What is the SMILES notation for 1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde?
The canonical SMILES for 1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde is CN1C(=O)CCCc2ccc(C=O)cc21.
What is the InChIKey of 1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde?
The InChIKey is CGVRGRWRGCNSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-13-11-7-9(8-14)5-6-10(11)3-2-4-12(13)15/h5-8H,2-4H2,1H3.
What are the key properties of 1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde?
1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde has a molecular weight of 203.24 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde is sourced from PubChem (CID 84671403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).