6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one

C11H14N2O2 — CID 115098425

IUPAC6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1(C)CNc2cccc(O)c2NC1=O
InChIInChI=1S/C11H14N2O2/c1-11(2)6-12-7-4-3-5-8(14)9(7)13-10(11)15/h3-5,12,14H,6H2,1-2H3,(H,13,15)
InChIKeyHQPVEXDBGZTSLM-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.78
Rot. Bonds

About 6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one

6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 115098425) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID115098425
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1(C)CNc2cccc(O)c2NC1=O
InChIInChI=1S/C11H14N2O2/c1-11(2)6-12-7-4-3-5-8(14)9(7)13-10(11)15/h3-5,12,14H,6H2,1-2H3,(H,13,15)
InChIKeyHQPVEXDBGZTSLM-UHFFFAOYSA-N
XLogP1.78
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one (CID 115098425) is 6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one is CC1(C)CNc2cccc(O)c2NC1=O.
What is the InChIKey of 6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is HQPVEXDBGZTSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-11(2)6-12-7-4-3-5-8(14)9(7)13-10(11)15/h3-5,12,14H,6H2,1-2H3,(H,13,15).
What are the key properties of 6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 206.25 g/mol, XLogP of 1.78, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 115098425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).