6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one

C13H17ClN2O — CID 113459411

IUPAC6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one
SMILESCC1(C)Nc2cccc(Cl)c2NC(=O)C1(C)C
InChIInChI=1S/C13H17ClN2O/c1-12(2)11(17)15-10-8(14)6-5-7-9(10)16-13(12,3)4/h5-7,16H,1-4H3,(H,15,17)
InChIKeyKHLDRZJSAPINGX-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.51
Rot. Bonds

About 6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one

6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one (PubChem CID 113459411) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one
PubChem CID113459411
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one
SMILESCC1(C)Nc2cccc(Cl)c2NC(=O)C1(C)C
InChIInChI=1S/C13H17ClN2O/c1-12(2)11(17)15-10-8(14)6-5-7-9(10)16-13(12,3)4/h5-7,16H,1-4H3,(H,15,17)
InChIKeyKHLDRZJSAPINGX-UHFFFAOYSA-N
XLogP3.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
CID 79291566
8-chlorospiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-one
CID 104839626
4-chloro-3,3-dimethyl-1H-indol-2-one
CID 53402598
6-chloro-3a-methyl-1,2,3,5,10,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-4-one
CID 104839676
6-chloro-3a-methyl-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 104839587
7-chloro-3-methyl-3-propan-2-yl-1H-indol-2-one
CID 106702198
8-chloro-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 83754411
8-chloro-3-ethyl-3-methyl-2,4-dihydro-1H-quinoxaline
CID 104839702
3,3,4,4-tetramethylazetidin-2-one
CID 550151
7-fluoro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
CID 79291567
8-chloro-3-methyl-3-phenyl-2,4-dihydro-1H-quinoxaline
CID 104839707
3,3-dimethyl-8-methylsulfonyl-1,4-dihydroquinoxalin-2-one
CID 82008246

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one (CID 113459411) is 6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one is CC1(C)Nc2cccc(Cl)c2NC(=O)C1(C)C.
What is the InChIKey of 6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is KHLDRZJSAPINGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-12(2)11(17)15-10-8(14)6-5-7-9(10)16-13(12,3)4/h5-7,16H,1-4H3,(H,15,17).
What are the key properties of 6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one?
6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 252.74 g/mol, XLogP of 3.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2,3,3-tetramethyl-1,5-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 113459411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).