3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one

C12H9ClN2O — CID 12595984

IUPAC3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(Cl)ccc2Cn2cccc21
InChIInChI=1S/C12H9ClN2O/c13-9-4-3-8-7-15-5-1-2-11(15)12(16)14-10(8)6-9/h1-6H,7H2,(H,14,16)
InChIKeyIMASVDHUDZWPOJ-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.76
Rot. Bonds

About 3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one

3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 12595984) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is 3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID12595984
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(Cl)ccc2Cn2cccc21
InChIInChI=1S/C12H9ClN2O/c13-9-4-3-8-7-15-5-1-2-11(15)12(16)14-10(8)6-9/h1-6H,7H2,(H,14,16)
InChIKeyIMASVDHUDZWPOJ-UHFFFAOYSA-N
XLogP2.76
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of 3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one (CID 12595984) is 3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one is O=C1Nc2cc(Cl)ccc2Cn2cccc21.
What is the InChIKey of 3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is IMASVDHUDZWPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c13-9-4-3-8-7-15-5-1-2-11(15)12(16)14-10(8)6-9/h1-6H,7H2,(H,14,16).
What are the key properties of 3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one?
3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 232.67 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 12595984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).