6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C12H15ClN2O — CID 104839614

IUPAC6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCCN1CC(C)C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C12H15ClN2O/c1-3-15-7-8(2)12(16)14-11-9(13)5-4-6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyPTVYRVALOOBYNY-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.75
Rot. Bonds1

About 6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 104839614) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID104839614
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCCN1CC(C)C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C12H15ClN2O/c1-3-15-7-8(2)12(16)14-11-9(13)5-4-6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyPTVYRVALOOBYNY-UHFFFAOYSA-N
XLogP2.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 104839614) is 6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is CCN1CC(C)C(=O)Nc2c(Cl)cccc21.
What is the InChIKey of 6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is PTVYRVALOOBYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-3-15-7-8(2)12(16)14-11-9(13)5-4-6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,14,16).
What are the key properties of 6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 238.72 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-3-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 104839614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).