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

C9H9N3O — CID 171346277

IUPAC3-amino-2,5-dihydro-2,4-benzodiazepin-1-one
SMILESNC1=NCc2ccccc2C(=O)N1
InChIInChI=1S/C9H9N3O/c10-9-11-5-6-3-1-2-4-7(6)8(13)12-9/h1-4H,5H2,(H3,10,11,12,13)
InChIKeyALOIEFWAOOVVDE-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.24
Rot. Bonds

About 3-amino-2,5-dihydro-2,4-benzodiazepin-1-one

3-amino-2,5-dihydro-2,4-benzodiazepin-1-one (PubChem CID 171346277) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-amino-2,5-dihydro-2,4-benzodiazepin-1-one.

Molecular Properties

Compound Name3-amino-2,5-dihydro-2,4-benzodiazepin-1-one
PubChem CID171346277
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3-amino-2,5-dihydro-2,4-benzodiazepin-1-one
SMILESNC1=NCc2ccccc2C(=O)N1
InChIInChI=1S/C9H9N3O/c10-9-11-5-6-3-1-2-4-7(6)8(13)12-9/h1-4H,5H2,(H3,10,11,12,13)
InChIKeyALOIEFWAOOVVDE-UHFFFAOYSA-N
XLogP0.24
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-dihydro-2,4-benzodiazepin-1-one?
The IUPAC name of 3-amino-2,5-dihydro-2,4-benzodiazepin-1-one (CID 171346277) is 3-amino-2,5-dihydro-2,4-benzodiazepin-1-one.
What is the SMILES notation for 3-amino-2,5-dihydro-2,4-benzodiazepin-1-one?
The canonical SMILES for 3-amino-2,5-dihydro-2,4-benzodiazepin-1-one is NC1=NCc2ccccc2C(=O)N1.
What is the InChIKey of 3-amino-2,5-dihydro-2,4-benzodiazepin-1-one?
The InChIKey is ALOIEFWAOOVVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-9-11-5-6-3-1-2-4-7(6)8(13)12-9/h1-4H,5H2,(H3,10,11,12,13).
What are the key properties of 3-amino-2,5-dihydro-2,4-benzodiazepin-1-one?
3-amino-2,5-dihydro-2,4-benzodiazepin-1-one has a molecular weight of 175.19 g/mol, XLogP of 0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-dihydro-2,4-benzodiazepin-1-one is sourced from PubChem (CID 171346277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).