2-(cyanomethylamino)benzamide

C9H9N3O — CID 3086271

IUPAC2-(cyanomethylamino)benzamide
SMILESN#CCNc1ccccc1C(N)=O
InChIInChI=1S/C9H9N3O/c10-5-6-12-8-4-2-1-3-7(8)9(11)13/h1-4,12H,6H2,(H2,11,13)
InChIKeyCXUDIIIEZHHTDL-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.72
Rot. Bonds3

About 2-(cyanomethylamino)benzamide

2-(cyanomethylamino)benzamide (PubChem CID 3086271) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(cyanomethylamino)benzamide.

Molecular Properties

Compound Name2-(cyanomethylamino)benzamide
PubChem CID3086271
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2-(cyanomethylamino)benzamide
SMILESN#CCNc1ccccc1C(N)=O
InChIInChI=1S/C9H9N3O/c10-5-6-12-8-4-2-1-3-7(8)9(11)13/h1-4,12H,6H2,(H2,11,13)
InChIKeyCXUDIIIEZHHTDL-UHFFFAOYSA-N
XLogP0.72
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 ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxoprop-2-enylamino)benzamide
CID 87855981
2-[(2-amino-2-ethylbutyl)amino]benzamide
CID 113283240
2-[[2-(ethylamino)benzoyl]amino]benzamide
CID 63107722
2-(chloroamino)benzamide
CID 54562633
3-(2-carbamoylanilino)propanoate
CID 40564413
2-[2-[(2-carbamoylanilino)methyl]phenyl]acetic acid
CID 81313237
methyl 3-(2-carbamoylanilino)-3-oxopropanoate
CID 25049818
2-[3-(ethylamino)propylamino]benzamide
CID 61020118
2-(2-propan-2-yloxyethylamino)benzamide
CID 141361883
2-[[(E)-3-chloroprop-2-enyl]amino]benzamide
CID 122358735
2-[3-(aminomethyl)pentan-3-ylamino]benzamide
CID 63886829
2-(thiophen-2-ylmethylamino)benzamide
CID 83291253

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylamino)benzamide?
The IUPAC name of 2-(cyanomethylamino)benzamide (CID 3086271) is 2-(cyanomethylamino)benzamide.
What is the SMILES notation for 2-(cyanomethylamino)benzamide?
The canonical SMILES for 2-(cyanomethylamino)benzamide is N#CCNc1ccccc1C(N)=O.
What is the InChIKey of 2-(cyanomethylamino)benzamide?
The InChIKey is CXUDIIIEZHHTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-5-6-12-8-4-2-1-3-7(8)9(11)13/h1-4,12H,6H2,(H2,11,13).
What are the key properties of 2-(cyanomethylamino)benzamide?
2-(cyanomethylamino)benzamide has a molecular weight of 175.19 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylamino)benzamide is sourced from PubChem (CID 3086271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).