7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C12H16ClNO — CID 84690232

IUPAC7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCC(C)C1CNCc2cc(Cl)ccc2O1
InChIInChI=1S/C12H16ClNO/c1-8(2)12-7-14-6-9-5-10(13)3-4-11(9)15-12/h3-5,8,12,14H,6-7H2,1-2H3
InChIKeyBWNGGHPTEDLXHX-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.85
Rot. Bonds1

About 7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 84690232) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID84690232
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCC(C)C1CNCc2cc(Cl)ccc2O1
InChIInChI=1S/C12H16ClNO/c1-8(2)12-7-14-6-9-5-10(13)3-4-11(9)15-12/h3-5,8,12,14H,6-7H2,1-2H3
InChIKeyBWNGGHPTEDLXHX-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 84690232) is 7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine is CC(C)C1CNCc2cc(Cl)ccc2O1.
What is the InChIKey of 7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is BWNGGHPTEDLXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8(2)12-7-14-6-9-5-10(13)3-4-11(9)15-12/h3-5,8,12,14H,6-7H2,1-2H3.
What are the key properties of 7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 225.72 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 84690232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).