3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine

C14H10ClNO — CID 4184197

IUPAC3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine
SMILESC=C1Nc2cc(Cl)ccc2Oc2ccccc21
InChIInChI=1S/C14H10ClNO/c1-9-11-4-2-3-5-13(11)17-14-7-6-10(15)8-12(14)16-9/h2-8,16H,1H2
InChIKeyBMLKAKRPEDFEBZ-UHFFFAOYSA-N
MW243.69 g/mol
LogP4.53
Rot. Bonds

About 3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine

3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine (PubChem CID 4184197) has the molecular formula C14H10ClNO and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine
PubChem CID4184197
Molecular FormulaC14H10ClNO
Molecular Weight243.69 g/mol
Exact Mass243.05
IUPAC Name3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine
SMILESC=C1Nc2cc(Cl)ccc2Oc2ccccc21
InChIInChI=1S/C14H10ClNO/c1-9-11-4-2-3-5-13(11)17-14-7-6-10(15)8-12(14)16-9/h2-8,16H,1H2
InChIKeyBMLKAKRPEDFEBZ-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,7-dichloro-10H-phenoxazine
CID 139887196
3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
CID 59800201
3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one
CID 57485433
8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 169326410
3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812335
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889281
9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
CID 11405222
10H-phenoxazine
CID 161421901
2'-chloro-7'-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]
CID 155235359
1-(7-chloro-10H-phenoxazin-2-yl)ethanone
CID 170632598
(2S,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 44568616

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine?
The IUPAC name of 3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine (CID 4184197) is 3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine?
The canonical SMILES for 3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine is C=C1Nc2cc(Cl)ccc2Oc2ccccc21.
What is the InChIKey of 3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine?
The InChIKey is BMLKAKRPEDFEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO/c1-9-11-4-2-3-5-13(11)17-14-7-6-10(15)8-12(14)16-9/h2-8,16H,1H2.
What are the key properties of 3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine?
3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine has a molecular weight of 243.69 g/mol, XLogP of 4.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methylidene-5H-benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 4184197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).