benzylbenzene;N,N-dicyanoformamide

C16H13N3O — CID 161496602

IUPACbenzylbenzene;N,N-dicyanoformamide
SMILESN#CN(C#N)C=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C3HN3O/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;4-1-6(2-5)3-7/h1-10H,11H2;3H
InChIKeyWGHFJLUHJZPCCB-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.68
Rot. Bonds3

About benzylbenzene;N,N-dicyanoformamide

benzylbenzene;N,N-dicyanoformamide (PubChem CID 161496602) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is benzylbenzene;N,N-dicyanoformamide.

Molecular Properties

Compound Namebenzylbenzene;N,N-dicyanoformamide
PubChem CID161496602
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Namebenzylbenzene;N,N-dicyanoformamide
SMILESN#CN(C#N)C=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C3HN3O/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;4-1-6(2-5)3-7/h1-10H,11H2;3H
InChIKeyWGHFJLUHJZPCCB-UHFFFAOYSA-N
XLogP2.68
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;N,N-dicyanoformamide?
The IUPAC name of benzylbenzene;N,N-dicyanoformamide (CID 161496602) is benzylbenzene;N,N-dicyanoformamide.
What is the SMILES notation for benzylbenzene;N,N-dicyanoformamide?
The canonical SMILES for benzylbenzene;N,N-dicyanoformamide is N#CN(C#N)C=O.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;N,N-dicyanoformamide?
The InChIKey is WGHFJLUHJZPCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C3HN3O/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;4-1-6(2-5)3-7/h1-10H,11H2;3H.
What are the key properties of benzylbenzene;N,N-dicyanoformamide?
benzylbenzene;N,N-dicyanoformamide has a molecular weight of 263.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;N,N-dicyanoformamide is sourced from PubChem (CID 161496602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).