(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile

C12H12N2O2 — CID 168751205

IUPAC(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
SMILESC[C@H]1COc2cc(C#N)ccc2N(C)C1=O
InChIInChI=1S/C12H12N2O2/c1-8-7-16-11-5-9(6-13)3-4-10(11)14(2)12(8)15/h3-5,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyJACKELBHXRFYBL-QMMMGPOBSA-N
MW216.24 g/mol
LogP1.55
Rot. Bonds

About (3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile

(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile (PubChem CID 168751205) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile.

Molecular Properties

Compound Name(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
PubChem CID168751205
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
SMILESC[C@H]1COc2cc(C#N)ccc2N(C)C1=O
InChIInChI=1S/C12H12N2O2/c1-8-7-16-11-5-9(6-13)3-4-10(11)14(2)12(8)15/h3-5,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyJACKELBHXRFYBL-QMMMGPOBSA-N
XLogP1.55
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile?
The IUPAC name of (3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile (CID 168751205) is (3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile.
What is the SMILES notation for (3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile?
The canonical SMILES for (3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile is C[C@H]1COc2cc(C#N)ccc2N(C)C1=O.
What is the InChIKey of (3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile?
The InChIKey is JACKELBHXRFYBL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-7-16-11-5-9(6-13)3-4-10(11)14(2)12(8)15/h3-5,8H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile?
(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile is sourced from PubChem (CID 168751205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).