9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine

C11H14ClNO — CID 82230621

IUPAC9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine
SMILESCC1(C)CNc2cccc(Cl)c2OC1
InChIInChI=1S/C11H14ClNO/c1-11(2)6-13-9-5-3-4-8(12)10(9)14-7-11/h3-5,13H,6-7H2,1-2H3
InChIKeyIIFOSWOMICKDAM-UHFFFAOYSA-N
MW211.69 g/mol
LogP3.17
Rot. Bonds

About 9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine

9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine (PubChem CID 82230621) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine
PubChem CID82230621
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine
SMILESCC1(C)CNc2cccc(Cl)c2OC1
InChIInChI=1S/C11H14ClNO/c1-11(2)6-13-9-5-3-4-8(12)10(9)14-7-11/h3-5,13H,6-7H2,1-2H3
InChIKeyIIFOSWOMICKDAM-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine (CID 82230621) is 9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine is CC1(C)CNc2cccc(Cl)c2OC1.
What is the InChIKey of 9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
The InChIKey is IIFOSWOMICKDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-11(2)6-13-9-5-3-4-8(12)10(9)14-7-11/h3-5,13H,6-7H2,1-2H3.
What are the key properties of 9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine has a molecular weight of 211.69 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 82230621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).