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

C13H9ClN2O — CID 3653116

IUPAC3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
InChIKeyYVWNDABPZGGQFE-UHFFFAOYSA-N
MW244.68 g/mol
LogP3.65
Rot. Bonds

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

3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 3653116) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID3653116
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
InChIKeyYVWNDABPZGGQFE-UHFFFAOYSA-N
XLogP3.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 3653116) is 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is O=C1Nc2cc(Cl)ccc2Nc2ccccc21.
What is the InChIKey of 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is YVWNDABPZGGQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17).
What are the key properties of 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 244.68 g/mol, XLogP of 3.65, 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 is sourced from PubChem (CID 3653116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).