3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile

C12H14N4O — CID 65361348

IUPAC3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCNC(=O)C2)c(N)c1
InChIInChI=1S/C12H14N4O/c13-7-9-2-3-11(10(14)6-9)16-5-1-4-15-12(17)8-16/h2-3,6H,1,4-5,8,14H2,(H,15,17)
InChIKeyUCGPPKXEJFRJGN-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.47
Rot. Bonds1

About 3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile

3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile (PubChem CID 65361348) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile
PubChem CID65361348
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCNC(=O)C2)c(N)c1
InChIInChI=1S/C12H14N4O/c13-7-9-2-3-11(10(14)6-9)16-5-1-4-15-12(17)8-16/h2-3,6H,1,4-5,8,14H2,(H,15,17)
InChIKeyUCGPPKXEJFRJGN-UHFFFAOYSA-N
XLogP0.47
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile (CID 65361348) is 3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile is N#Cc1ccc(N2CCCNC(=O)C2)c(N)c1.
What is the InChIKey of 3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is UCGPPKXEJFRJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-7-9-2-3-11(10(14)6-9)16-5-1-4-15-12(17)8-16/h2-3,6H,1,4-5,8,14H2,(H,15,17).
What are the key properties of 3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile?
3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 230.27 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 65361348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).