6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine

C11H13Cl2NO — CID 104523654

IUPAC6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
SMILESCC1(C)CCNc2c(Cl)ccc(Cl)c2O1
InChIInChI=1S/C11H13Cl2NO/c1-11(2)5-6-14-9-7(12)3-4-8(13)10(9)15-11/h3-4,14H,5-6H2,1-2H3
InChIKeyLKYBBEMQEPBPHU-UHFFFAOYSA-N
MW246.14 g/mol
LogP3.97
Rot. Bonds

About 6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine

6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine (PubChem CID 104523654) has the molecular formula C11H13Cl2NO and a molecular weight of 246.14 g/mol. Its IUPAC name is 6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine.

Molecular Properties

Compound Name6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
PubChem CID104523654
Molecular FormulaC11H13Cl2NO
Molecular Weight246.14 g/mol
Exact Mass245.04
IUPAC Name6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
SMILESCC1(C)CCNc2c(Cl)ccc(Cl)c2O1
InChIInChI=1S/C11H13Cl2NO/c1-11(2)5-6-14-9-7(12)3-4-8(13)10(9)15-11/h3-4,14H,5-6H2,1-2H3
InChIKeyLKYBBEMQEPBPHU-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine
CID 113422620
6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
CID 113422628
5-chloro-8-iodo-4,4-dimethyl-2,3-dihydro-1H-quinoline
CID 164646221
7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine
CID 104523687
5-chloro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
CID 115095511
5,8-dichloro-N,2,2-trimethyl-3,4-dihydrochromen-4-amine
CID 64698506
8-bromo-6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 171787900
6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine
CID 104523658
(3R)-3-(3,4-dichlorophenyl)-3-methylpiperidine
CID 95456606
6,9-dichloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 83821692
5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 64698713
8-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzoxazine
CID 165154481

Frequently Asked Questions

What is the IUPAC name of 6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
The IUPAC name of 6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine (CID 104523654) is 6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine.
What is the SMILES notation for 6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
The canonical SMILES for 6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine is CC1(C)CCNc2c(Cl)ccc(Cl)c2O1.
What is the InChIKey of 6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
The InChIKey is LKYBBEMQEPBPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO/c1-11(2)5-6-14-9-7(12)3-4-8(13)10(9)15-11/h3-4,14H,5-6H2,1-2H3.
What are the key properties of 6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine has a molecular weight of 246.14 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine is sourced from PubChem (CID 104523654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).