5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde

C11H11NO3 — CID 82230292

IUPAC5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
SMILESCN1C(=O)CCOc2ccc(C=O)cc21
InChIInChI=1S/C11H11NO3/c1-12-9-6-8(7-13)2-3-10(9)15-5-4-11(12)14/h2-3,6-7H,4-5H2,1H3
InChIKeyISPSGPZHROTSSU-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.24
Rot. Bonds1

About 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde

5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde (PubChem CID 82230292) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
PubChem CID82230292
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
SMILESCN1C(=O)CCOc2ccc(C=O)cc21
InChIInChI=1S/C11H11NO3/c1-12-9-6-8(7-13)2-3-10(9)15-5-4-11(12)14/h2-3,6-7H,4-5H2,1H3
InChIKeyISPSGPZHROTSSU-UHFFFAOYSA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(1-aminocyclopentyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82484685
1-methyl-2-oxo-3,4-dihydroquinoline-7-carbaldehyde
CID 83483627
7,8-dichloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82232150
5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648301
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82496313
N,N-diethyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
CID 110759162
1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde
CID 84671403
7-(1-amino-2-hydroxypropan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82480880
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile
CID 82474347
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82232417
8-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233528
7-(1-amino-3-methylbutan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501079

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde?
The IUPAC name of 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde (CID 82230292) is 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde.
What is the SMILES notation for 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde?
The canonical SMILES for 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde is CN1C(=O)CCOc2ccc(C=O)cc21.
What is the InChIKey of 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde?
The InChIKey is ISPSGPZHROTSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-12-9-6-8(7-13)2-3-10(9)15-5-4-11(12)14/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde?
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde has a molecular weight of 205.21 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde is sourced from PubChem (CID 82230292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).