5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine

C12H14ClNO — CID 175524130

IUPAC5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine
SMILESCC1Oc2ccccc2C(Cl)=NC1(C)C
InChIInChI=1S/C12H14ClNO/c1-8-12(2,3)14-11(13)9-6-4-5-7-10(9)15-8/h4-8H,1-3H3
InChIKeyQJNIZLMXTSWILW-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.23
Rot. Bonds

About 5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine

5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine (PubChem CID 175524130) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine
PubChem CID175524130
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine
SMILESCC1Oc2ccccc2C(Cl)=NC1(C)C
InChIInChI=1S/C12H14ClNO/c1-8-12(2,3)14-11(13)9-6-4-5-7-10(9)15-8/h4-8H,1-3H3
InChIKeyQJNIZLMXTSWILW-UHFFFAOYSA-N
XLogP3.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine?
The IUPAC name of 5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine (CID 175524130) is 5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine.
What is the SMILES notation for 5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine?
The canonical SMILES for 5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine is CC1Oc2ccccc2C(Cl)=NC1(C)C.
What is the InChIKey of 5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine?
The InChIKey is QJNIZLMXTSWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-8-12(2,3)14-11(13)9-6-4-5-7-10(9)15-8/h4-8H,1-3H3.
What are the key properties of 5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine?
5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine has a molecular weight of 223.70 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3,3-trimethyl-2H-1,4-benzoxazepine is sourced from PubChem (CID 175524130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).