4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile

C12H14N4O — CID 113431445

IUPAC4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(N)C2=O)cc1
InChIInChI=1S/C12H14N4O/c13-8-10-2-4-11(5-3-10)9-15-6-1-7-16(14)12(15)17/h2-5H,1,6-7,9,14H2
InChIKeyKDRVWXIPERUVMZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.06
Rot. Bonds2

About 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile

4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile (PubChem CID 113431445) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile
PubChem CID113431445
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(N)C2=O)cc1
InChIInChI=1S/C12H14N4O/c13-8-10-2-4-11(5-3-10)9-15-6-1-7-16(14)12(15)17/h2-5H,1,6-7,9,14H2
InChIKeyKDRVWXIPERUVMZ-UHFFFAOYSA-N
XLogP1.06
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one
CID 104601169
4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile
CID 11195559
4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile
CID 102053842
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
1-amino-3-[(2,3-dichlorophenyl)methyl]-1,3-diazinan-2-one
CID 107309589
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 23447306
1-amino-3-(1,2-thiazol-5-ylmethyl)-1,3-diazinan-2-one
CID 164655005
4-[[10-oxo-9-(2-phenylethyl)-1,9-diazaspiro[4.5]decan-1-yl]methyl]benzonitrile
CID 162626493
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile (CID 113431445) is 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCCN(N)C2=O)cc1.
What is the InChIKey of 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile?
The InChIKey is KDRVWXIPERUVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-8-10-2-4-11(5-3-10)9-15-6-1-7-16(14)12(15)17/h2-5H,1,6-7,9,14H2.
What are the key properties of 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile?
4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile has a molecular weight of 230.27 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 113431445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).