N,N-bis(cyanomethyl)benzamide

C11H9N3O — CID 2322042

IUPACN,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1ccccc1
InChIInChI=1S/C11H9N3O/c12-6-8-14(9-7-13)11(15)10-4-2-1-3-5-10/h1-5H,8-9H2
InChIKeyFRUXIIRDYWNZKC-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.18
Rot. Bonds3

About N,N-bis(cyanomethyl)benzamide

N,N-bis(cyanomethyl)benzamide (PubChem CID 2322042) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)benzamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)benzamide
PubChem CID2322042
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC NameN,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1ccccc1
InChIInChI=1S/C11H9N3O/c12-6-8-14(9-7-13)11(15)10-4-2-1-3-5-10/h1-5H,8-9H2
InChIKeyFRUXIIRDYWNZKC-UHFFFAOYSA-N
XLogP1.18
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)benzamide?
The IUPAC name of N,N-bis(cyanomethyl)benzamide (CID 2322042) is N,N-bis(cyanomethyl)benzamide.
What is the SMILES notation for N,N-bis(cyanomethyl)benzamide?
The canonical SMILES for N,N-bis(cyanomethyl)benzamide is N#CCN(CC#N)C(=O)c1ccccc1.
What is the InChIKey of N,N-bis(cyanomethyl)benzamide?
The InChIKey is FRUXIIRDYWNZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c12-6-8-14(9-7-13)11(15)10-4-2-1-3-5-10/h1-5H,8-9H2.
What are the key properties of N,N-bis(cyanomethyl)benzamide?
N,N-bis(cyanomethyl)benzamide has a molecular weight of 199.21 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)benzamide is sourced from PubChem (CID 2322042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).