9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride

C15H17ClN2O — CID 646550

IUPAC9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N=C2.[Cl-].[H+]
InChIInChI=1S/C15H16N2O.ClH/c1-15(2)7-13-10(14(18)8-15)9-16-11-5-3-4-6-12(11)17-13;/h3-6,9,17H,7-8H2,1-2H3;1H
InChIKeyNCIHZZBHZRTDGW-UHFFFAOYSA-N
MW276.77 g/mol
LogP0.57
Rot. Bonds

About 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride

9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride (PubChem CID 646550) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride.

Molecular Properties

Compound Name9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride
PubChem CID646550
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N=C2.[Cl-].[H+]
InChIInChI=1S/C15H16N2O.ClH/c1-15(2)7-13-10(14(18)8-15)9-16-11-5-3-4-6-12(11)17-13;/h3-6,9,17H,7-8H2,1-2H3;1H
InChIKeyNCIHZZBHZRTDGW-UHFFFAOYSA-N
XLogP0.57
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride with MolForge

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Launch Full Analysis

Related Compounds

(9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7228414
9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
CID 13499133
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
9,9-dimethyl-6-propan-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2728747
acetaldehyde;2-methylidene-1H-quinoxaline
CID 142957624
3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 160790250
(6S)-5-acetyl-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1360381
(6R)-3,9,9-trimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40513080
9,9-dimethyl-8,10,10a,11-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-7-one
CID 134103971
9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 126476571
9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 89373979
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride?
The IUPAC name of 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride (CID 646550) is 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride.
What is the SMILES notation for 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride?
The canonical SMILES for 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N=C2.[Cl-].[H+].
What is the InChIKey of 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride?
The InChIKey is NCIHZZBHZRTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.ClH/c1-15(2)7-13-10(14(18)8-15)9-16-11-5-3-4-6-12(11)17-13;/h3-6,9,17H,7-8H2,1-2H3;1H.
What are the key properties of 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride?
9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride has a molecular weight of 276.77 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride is sourced from PubChem (CID 646550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).