4-[(cyanoamino)methyl]benzamide

C9H9N3O — CID 124908110

IUPAC4-[(cyanoamino)methyl]benzamide
SMILESN#CNCc1ccc(C(N)=O)cc1
InChIInChI=1S/C9H9N3O/c10-6-12-5-7-1-3-8(4-2-7)9(11)13/h1-4,12H,5H2,(H2,11,13)
InChIKeyJYCWDMDROODJHL-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.36
Rot. Bonds3

About 4-[(cyanoamino)methyl]benzamide

4-[(cyanoamino)methyl]benzamide (PubChem CID 124908110) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-[(cyanoamino)methyl]benzamide.

Molecular Properties

Compound Name4-[(cyanoamino)methyl]benzamide
PubChem CID124908110
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name4-[(cyanoamino)methyl]benzamide
SMILESN#CNCc1ccc(C(N)=O)cc1
InChIInChI=1S/C9H9N3O/c10-6-12-5-7-1-3-8(4-2-7)9(11)13/h1-4,12H,5H2,(H2,11,13)
InChIKeyJYCWDMDROODJHL-UHFFFAOYSA-N
XLogP0.36
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.36
H-Bond Donors ≤ 52
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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Related Compounds

(4-carbamoylphenyl)methylcarbamic acid
CID 91190690
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
4-[[(3-amino-3-oxopropyl)amino]methyl]benzamide
CID 43420714
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
4-[[(2-cyanocyclopentyl)amino]methyl]benzamide
CID 55154245
4-[(prop-2-enylamino)methyl]benzamide
CID 28563456
4-[(3-ethylpentan-3-ylamino)methyl]benzamide
CID 65039687
4-[(2-cyano-3-fluoroanilino)methyl]benzamide
CID 43399540
4-[[2-[ethyl(propyl)amino]ethylamino]methyl]benzamide
CID 103720708
4-[[2-(diethylamino)ethylamino]methyl]benzamide
CID 28580136
4-[(pent-3-ynylamino)methyl]benzamide
CID 116642949
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943

Frequently Asked Questions

What is the IUPAC name of 4-[(cyanoamino)methyl]benzamide?
The IUPAC name of 4-[(cyanoamino)methyl]benzamide (CID 124908110) is 4-[(cyanoamino)methyl]benzamide.
What is the SMILES notation for 4-[(cyanoamino)methyl]benzamide?
The canonical SMILES for 4-[(cyanoamino)methyl]benzamide is N#CNCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(cyanoamino)methyl]benzamide?
The InChIKey is JYCWDMDROODJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-6-12-5-7-1-3-8(4-2-7)9(11)13/h1-4,12H,5H2,(H2,11,13).
What are the key properties of 4-[(cyanoamino)methyl]benzamide?
4-[(cyanoamino)methyl]benzamide has a molecular weight of 175.19 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyanoamino)methyl]benzamide is sourced from PubChem (CID 124908110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).