cyano-(3,5-dimethylphenyl)cyanamide

C10H9N3 — CID 21443857

IUPACcyano-(3,5-dimethylphenyl)cyanamide
SMILESCc1cc(C)cc(N(C#N)C#N)c1
InChIInChI=1S/C10H9N3/c1-8-3-9(2)5-10(4-8)13(6-11)7-12/h3-5H,1-2H3
InChIKeyGTTLUCVNQCSHBP-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.07
Rot. Bonds1

About cyano-(3,5-dimethylphenyl)cyanamide

cyano-(3,5-dimethylphenyl)cyanamide (PubChem CID 21443857) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is cyano-(3,5-dimethylphenyl)cyanamide.

Molecular Properties

Compound Namecyano-(3,5-dimethylphenyl)cyanamide
PubChem CID21443857
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Namecyano-(3,5-dimethylphenyl)cyanamide
SMILESCc1cc(C)cc(N(C#N)C#N)c1
InChIInChI=1S/C10H9N3/c1-8-3-9(2)5-10(4-8)13(6-11)7-12/h3-5H,1-2H3
InChIKeyGTTLUCVNQCSHBP-UHFFFAOYSA-N
XLogP2.07
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 cyano-(3,5-dimethylphenyl)cyanamide?
The IUPAC name of cyano-(3,5-dimethylphenyl)cyanamide (CID 21443857) is cyano-(3,5-dimethylphenyl)cyanamide.
What is the SMILES notation for cyano-(3,5-dimethylphenyl)cyanamide?
The canonical SMILES for cyano-(3,5-dimethylphenyl)cyanamide is Cc1cc(C)cc(N(C#N)C#N)c1.
What is the InChIKey of cyano-(3,5-dimethylphenyl)cyanamide?
The InChIKey is GTTLUCVNQCSHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c1-8-3-9(2)5-10(4-8)13(6-11)7-12/h3-5H,1-2H3.
What are the key properties of cyano-(3,5-dimethylphenyl)cyanamide?
cyano-(3,5-dimethylphenyl)cyanamide has a molecular weight of 171.20 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-(3,5-dimethylphenyl)cyanamide is sourced from PubChem (CID 21443857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).