6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C12H15ClN2O — CID 79295304

IUPAC6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCCCC1CNc2c(Cl)cccc2NC1=O
InChIInChI=1S/C12H15ClN2O/c1-2-4-8-7-14-11-9(13)5-3-6-10(11)15-12(8)16/h3,5-6,8,14H,2,4,7H2,1H3,(H,15,16)
InChIKeyYFDVZYHOIWQZEL-UHFFFAOYSA-N
MW238.72 g/mol
LogP3.12
Rot. Bonds2

About 6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 79295304) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID79295304
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCCCC1CNc2c(Cl)cccc2NC1=O
InChIInChI=1S/C12H15ClN2O/c1-2-4-8-7-14-11-9(13)5-3-6-10(11)15-12(8)16/h3,5-6,8,14H,2,4,7H2,1H3,(H,15,16)
InChIKeyYFDVZYHOIWQZEL-UHFFFAOYSA-N
XLogP3.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of 6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 79295304) is 6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CCCC1CNc2c(Cl)cccc2NC1=O.
What is the InChIKey of 6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is YFDVZYHOIWQZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-2-4-8-7-14-11-9(13)5-3-6-10(11)15-12(8)16/h3,5-6,8,14H,2,4,7H2,1H3,(H,15,16).
What are the key properties of 6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 238.72 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-propyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 79295304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).