8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile

C11H10N2O2 — CID 90351505

IUPAC8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile
SMILESCc1cc2c(cc1C#N)NC(=O)CCO2
InChIInChI=1S/C11H10N2O2/c1-7-4-10-9(5-8(7)6-12)13-11(14)2-3-15-10/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyRNGUAMGOFIAWEK-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.59
Rot. Bonds

About 8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile

8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile (PubChem CID 90351505) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile.

Molecular Properties

Compound Name8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile
PubChem CID90351505
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile
SMILESCc1cc2c(cc1C#N)NC(=O)CCO2
InChIInChI=1S/C11H10N2O2/c1-7-4-10-9(5-8(7)6-12)13-11(14)2-3-15-10/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyRNGUAMGOFIAWEK-UHFFFAOYSA-N
XLogP1.59
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile?
The IUPAC name of 8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile (CID 90351505) is 8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile.
What is the SMILES notation for 8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile?
The canonical SMILES for 8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile is Cc1cc2c(cc1C#N)NC(=O)CCO2.
What is the InChIKey of 8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile?
The InChIKey is RNGUAMGOFIAWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-7-4-10-9(5-8(7)6-12)13-11(14)2-3-15-10/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile?
8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile has a molecular weight of 202.21 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile is sourced from PubChem (CID 90351505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).