5-amino-1,4-benzodiazepin-2-one

C9H7N3O — CID 54189383

IUPAC5-amino-1,4-benzodiazepin-2-one
SMILESNc1ncc(=O)nc2ccccc12
InChIInChI=1S/C9H7N3O/c10-9-6-3-1-2-4-7(6)12-8(13)5-11-9/h1-5H,10H2
InChIKeyPHKNGKXEHODFMA-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.57
Rot. Bonds

About 5-amino-1,4-benzodiazepin-2-one

5-amino-1,4-benzodiazepin-2-one (PubChem CID 54189383) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 5-amino-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-amino-1,4-benzodiazepin-2-one
PubChem CID54189383
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name5-amino-1,4-benzodiazepin-2-one
SMILESNc1ncc(=O)nc2ccccc12
InChIInChI=1S/C9H7N3O/c10-9-6-3-1-2-4-7(6)12-8(13)5-11-9/h1-5H,10H2
InChIKeyPHKNGKXEHODFMA-UHFFFAOYSA-N
XLogP0.57
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,4-benzodiazepin-2-one?
The IUPAC name of 5-amino-1,4-benzodiazepin-2-one (CID 54189383) is 5-amino-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-amino-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-amino-1,4-benzodiazepin-2-one is Nc1ncc(=O)nc2ccccc12.
What is the InChIKey of 5-amino-1,4-benzodiazepin-2-one?
The InChIKey is PHKNGKXEHODFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c10-9-6-3-1-2-4-7(6)12-8(13)5-11-9/h1-5H,10H2.
What are the key properties of 5-amino-1,4-benzodiazepin-2-one?
5-amino-1,4-benzodiazepin-2-one has a molecular weight of 173.17 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,4-benzodiazepin-2-one is sourced from PubChem (CID 54189383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).