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

C13H17ClN2O — CID 79291566

IUPAC6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
SMILESCC1(C)Nc2c(Cl)cccc2NC(=O)C1(C)C
InChIInChI=1S/C13H17ClN2O/c1-12(2)11(17)15-9-7-5-6-8(14)10(9)16-13(12,3)4/h5-7,16H,1-4H3,(H,15,17)
InChIKeyAAKZLZXJKAUMKA-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.51
Rot. Bonds

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

6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one (PubChem CID 79291566) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
PubChem CID79291566
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one
SMILESCC1(C)Nc2c(Cl)cccc2NC(=O)C1(C)C
InChIInChI=1S/C13H17ClN2O/c1-12(2)11(17)15-9-7-5-6-8(14)10(9)16-13(12,3)4/h5-7,16H,1-4H3,(H,15,17)
InChIKeyAAKZLZXJKAUMKA-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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one (CID 79291566) is 6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one is CC1(C)Nc2c(Cl)cccc2NC(=O)C1(C)C.
What is the InChIKey of 6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is AAKZLZXJKAUMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-12(2)11(17)15-9-7-5-6-8(14)10(9)16-13(12,3)4/h5-7,16H,1-4H3,(H,15,17).
What are the key properties of 6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one?
6-chloro-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-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-3,3,4,4-tetramethyl-1,5-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 79291566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).