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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Related Compounds

4-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
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CID 119994276
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CID 117200061
5-chloro-1-ethyl-3,3-dimethyl-4H-quinoxalin-2-one
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6-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 104839648
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117200175
4-chloro-1-ethyl-3-(piperazin-1-ylmethyl)-2,3-dihydroindole
CID 117200083
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)propan-1-amine
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5-methyl-1-naphthalen-1-yl-1,3-diazinane-2,4-dione
CID 13086234
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
CID 117200176
1-[2-(2,4-dichlorophenyl)ethyl]-5-methyl-1,3-diazinane-2,4-dione
CID 79777156
1-(1-ethyl-3-methyl-2,3-dihydroindol-4-yl)-N-methylethanamine
CID 117203088

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).