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

C11H13ClN2O — CID 84624728

IUPAC8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCc1cc(Cl)cc2c1NCC(C)C(=O)N2
InChIInChI=1S/C11H13ClN2O/c1-6-3-8(12)4-9-10(6)13-5-7(2)11(15)14-9/h3-4,7,13H,5H2,1-2H3,(H,14,15)
InChIKeyMOFYIOZFTUYKDB-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.65
Rot. Bonds

About 8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 84624728) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID84624728
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCc1cc(Cl)cc2c1NCC(C)C(=O)N2
InChIInChI=1S/C11H13ClN2O/c1-6-3-8(12)4-9-10(6)13-5-7(2)11(15)14-9/h3-4,7,13H,5H2,1-2H3,(H,14,15)
InChIKeyMOFYIOZFTUYKDB-UHFFFAOYSA-N
XLogP2.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 84620344
6-chloro-8-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 84619437
(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 97184640
3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 82790802
5-methyl-(213C,1,3-14N2)1,3-diazinane-2,4-dione
CID 10654245
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 105356148
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
5-chloro-7-methyl-3-methylsulfanyl-1,3-dihydroindol-2-one
CID 134996583
3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
CID 104720264
9-chloro-7-methyl-3,4,4a,6-tetrahydro-2H-pyrazino[1,2-a]quinoxaline-1,5-dione
CID 84640070

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 84624728) is 8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is Cc1cc(Cl)cc2c1NCC(C)C(=O)N2.
What is the InChIKey of 8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is MOFYIOZFTUYKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-6-3-8(12)4-9-10(6)13-5-7(2)11(15)14-9/h3-4,7,13H,5H2,1-2H3,(H,14,15).
What are the key properties of 8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 224.69 g/mol, XLogP of 2.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 84624728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).