4-hydroxy-3H-1,4-benzodiazepin-2-one

C9H8N2O2 — CID 600594

IUPAC4-hydroxy-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN(O)C=c2ccccc2=N1
InChIInChI=1S/C9H8N2O2/c12-9-6-11(13)5-7-3-1-2-4-8(7)10-9/h1-5,13H,6H2
InChIKeyZHTGCABWKDVXQV-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.72
Rot. Bonds

About 4-hydroxy-3H-1,4-benzodiazepin-2-one

4-hydroxy-3H-1,4-benzodiazepin-2-one (PubChem CID 600594) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-hydroxy-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-hydroxy-3H-1,4-benzodiazepin-2-one
PubChem CID600594
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name4-hydroxy-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN(O)C=c2ccccc2=N1
InChIInChI=1S/C9H8N2O2/c12-9-6-11(13)5-7-3-1-2-4-8(7)10-9/h1-5,13H,6H2
InChIKeyZHTGCABWKDVXQV-UHFFFAOYSA-N
XLogP-0.72
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-hydroxy-3H-1,4-benzodiazepin-2-one (CID 600594) is 4-hydroxy-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-hydroxy-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-hydroxy-3H-1,4-benzodiazepin-2-one is O=C1CN(O)C=c2ccccc2=N1.
What is the InChIKey of 4-hydroxy-3H-1,4-benzodiazepin-2-one?
The InChIKey is ZHTGCABWKDVXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-9-6-11(13)5-7-3-1-2-4-8(7)10-9/h1-5,13H,6H2.
What are the key properties of 4-hydroxy-3H-1,4-benzodiazepin-2-one?
4-hydroxy-3H-1,4-benzodiazepin-2-one has a molecular weight of 176.17 g/mol, XLogP of -0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 600594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).