2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride

C12H15ClN2O — CID 135149530

IUPAC2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride
SMILESCC1(C)CNCc2cc(C#N)ccc2O1.Cl
InChIInChI=1S/C12H14N2O.ClH/c1-12(2)8-14-7-10-5-9(6-13)3-4-11(10)15-12;/h3-5,14H,7-8H2,1-2H3;1H
InChIKeyFVAWIAHOUJGHTP-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.24
Rot. Bonds

About 2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride

2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride (PubChem CID 135149530) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride
PubChem CID135149530
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride
SMILESCC1(C)CNCc2cc(C#N)ccc2O1.Cl
InChIInChI=1S/C12H14N2O.ClH/c1-12(2)8-14-7-10-5-9(6-13)3-4-11(10)15-12;/h3-5,14H,7-8H2,1-2H3;1H
InChIKeyFVAWIAHOUJGHTP-UHFFFAOYSA-N
XLogP2.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride?
The IUPAC name of 2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride (CID 135149530) is 2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride.
What is the SMILES notation for 2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride?
The canonical SMILES for 2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride is CC1(C)CNCc2cc(C#N)ccc2O1.Cl.
What is the InChIKey of 2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride?
The InChIKey is FVAWIAHOUJGHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.ClH/c1-12(2)8-14-7-10-5-9(6-13)3-4-11(10)15-12;/h3-5,14H,7-8H2,1-2H3;1H.
What are the key properties of 2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride?
2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride has a molecular weight of 238.72 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride is sourced from PubChem (CID 135149530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).