3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane

C15H15ClN2O — CID 142815954

IUPAC3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
SMILESCC.O=C1Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C13H9ClN2O.C2H6/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11;1-2/h1-7,15H,(H,16,17);1-2H3
InChIKeyBINBIDAUOVHGTC-UHFFFAOYSA-N
MW274.75 g/mol
LogP4.68
Rot. Bonds

About 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane

3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane (PubChem CID 142815954) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane.

Molecular Properties

Compound Name3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
PubChem CID142815954
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
SMILESCC.O=C1Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C13H9ClN2O.C2H6/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11;1-2/h1-7,15H,(H,16,17);1-2H3
InChIKeyBINBIDAUOVHGTC-UHFFFAOYSA-N
XLogP4.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

9-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 13445632
2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine
CID 136961848
2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid
CID 69219483
methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate
CID 69219545
9-chloro-3-[2-(4-methylpiperazin-1-yl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219538
9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218688
2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine
CID 135524869
(3Z)-5-chloro-3-[methyl(phenyl)hydrazinylidene]-1H-indol-2-one
CID 135747131
5,11-dihydrobenzo[c][1,5]benzodiazocine-6,12-dione;N,N-dimethylformamide
CID 139145821
2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine
CID 136597458
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 122176317
8-(trifluoromethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 18690864

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane?
The IUPAC name of 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane (CID 142815954) is 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane.
What is the SMILES notation for 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane?
The canonical SMILES for 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane is CC.O=C1Nc2cc(Cl)ccc2Nc2ccccc21.
What is the InChIKey of 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane?
The InChIKey is BINBIDAUOVHGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O.C2H6/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11;1-2/h1-7,15H,(H,16,17);1-2H3.
What are the key properties of 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane?
3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane has a molecular weight of 274.75 g/mol, XLogP of 4.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane is sourced from PubChem (CID 142815954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).