2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile

C12H10N6O — CID 169340786

IUPAC2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cccc2c1NCCNC2=O
InChIInChI=1S/C12H10N6O/c13-6-8(7-14)17-18-10-3-1-2-9-11(10)15-4-5-16-12(9)19/h1-3,15,18H,4-5H2,(H,16,19)
InChIKeyXDDUXFNSJLZJGW-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.66
Rot. Bonds2

About 2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile

2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile (PubChem CID 169340786) has the molecular formula C12H10N6O and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile
PubChem CID169340786
Molecular FormulaC12H10N6O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cccc2c1NCCNC2=O
InChIInChI=1S/C12H10N6O/c13-6-8(7-14)17-18-10-3-1-2-9-11(10)15-4-5-16-12(9)19/h1-3,15,18H,4-5H2,(H,16,19)
InChIKeyXDDUXFNSJLZJGW-UHFFFAOYSA-N
XLogP0.66
TPSA113.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile (CID 169340786) is 2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1cccc2c1NCCNC2=O.
What is the InChIKey of 2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile?
The InChIKey is XDDUXFNSJLZJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O/c13-6-8(7-14)17-18-10-3-1-2-9-11(10)15-4-5-16-12(9)19/h1-3,15,18H,4-5H2,(H,16,19).
What are the key properties of 2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile?
2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile has a molecular weight of 254.25 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).