1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide

C13H15N5O — CID 167397901

IUPAC1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide
SMILES[H]/N=C(\N(C)C)N1CC(=O)N(C#N)c2ccccc2C1
InChIInChI=1S/C13H15N5O/c1-16(2)13(15)17-7-10-5-3-4-6-11(10)18(9-14)12(19)8-17/h3-6,15H,7-8H2,1-2H3/b15-13+
InChIKeyHIFDERZGZBMKAH-FYWRMAATSA-N
MW257.30 g/mol
LogP0.81
Rot. Bonds

About 1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide

1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide (PubChem CID 167397901) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide.

Molecular Properties

Compound Name1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide
PubChem CID167397901
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide
SMILES[H]/N=C(\N(C)C)N1CC(=O)N(C#N)c2ccccc2C1
InChIInChI=1S/C13H15N5O/c1-16(2)13(15)17-7-10-5-3-4-6-11(10)18(9-14)12(19)8-17/h3-6,15H,7-8H2,1-2H3/b15-13+
InChIKeyHIFDERZGZBMKAH-FYWRMAATSA-N
XLogP0.81
TPSA74.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide?
The IUPAC name of 1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide (CID 167397901) is 1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide.
What is the SMILES notation for 1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide?
The canonical SMILES for 1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide is [H]/N=C(\N(C)C)N1CC(=O)N(C#N)c2ccccc2C1.
What is the InChIKey of 1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide?
The InChIKey is HIFDERZGZBMKAH-FYWRMAATSA-N. The full InChI is InChI=1S/C13H15N5O/c1-16(2)13(15)17-7-10-5-3-4-6-11(10)18(9-14)12(19)8-17/h3-6,15H,7-8H2,1-2H3/b15-13+.
What are the key properties of 1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide?
1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide has a molecular weight of 257.30 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N,N-dimethyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboximidamide is sourced from PubChem (CID 167397901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).