9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]

C12H14ClNO — CID 115099212

IUPAC9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]
SMILESClc1cccc2c1OCC1(CCC1)CN2
InChIInChI=1S/C12H14ClNO/c13-9-3-1-4-10-11(9)15-8-12(7-14-10)5-2-6-12/h1,3-4,14H,2,5-8H2
InChIKeyXFPMPCXHKVDIPX-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.31
Rot. Bonds

About 9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]

9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane] (PubChem CID 115099212) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane].

Molecular Properties

Compound Name9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]
PubChem CID115099212
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]
SMILESClc1cccc2c1OCC1(CCC1)CN2
InChIInChI=1S/C12H14ClNO/c13-9-3-1-4-10-11(9)15-8-12(7-14-10)5-2-6-12/h1,3-4,14H,2,5-8H2
InChIKeyXFPMPCXHKVDIPX-UHFFFAOYSA-N
XLogP3.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopropane]
CID 115099036
9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine
CID 82230621
spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopropane]-9-amine
CID 115098848
spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]-7-ol
CID 115099341
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
CID 115099268
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447294
6-methylspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopropane]
CID 115099084
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]-6-ol
CID 115099509
spiro[1,2,4,5-tetrahydropyrido[3,4-b][1,4]diazepine-3,1'-cyclobutane]
CID 115447300
8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
CID 115099862
7-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
CID 115099804
6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115554372

Frequently Asked Questions

What is the IUPAC name of 9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]?
The IUPAC name of 9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane] (CID 115099212) is 9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane].
What is the SMILES notation for 9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]?
The canonical SMILES for 9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane] is Clc1cccc2c1OCC1(CCC1)CN2.
What is the InChIKey of 9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]?
The InChIKey is XFPMPCXHKVDIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-9-3-1-4-10-11(9)15-8-12(7-14-10)5-2-6-12/h1,3-4,14H,2,5-8H2.
What are the key properties of 9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane]?
9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane] has a molecular weight of 223.70 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclobutane] is sourced from PubChem (CID 115099212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).