4-(3-cyanoprop-1-ynyl)-N-methylbenzamide

C12H10N2O — CID 170475275

IUPAC4-(3-cyanoprop-1-ynyl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(C#CCC#N)cc1
InChIInChI=1S/C12H10N2O/c1-14-12(15)11-7-5-10(6-8-11)4-2-3-9-13/h5-8H,3H2,1H3,(H,14,15)
InChIKeyIRYLHIWSBTYBLZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.31
Rot. Bonds1

About 4-(3-cyanoprop-1-ynyl)-N-methylbenzamide

4-(3-cyanoprop-1-ynyl)-N-methylbenzamide (PubChem CID 170475275) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-(3-cyanoprop-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-cyanoprop-1-ynyl)-N-methylbenzamide
PubChem CID170475275
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name4-(3-cyanoprop-1-ynyl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(C#CCC#N)cc1
InChIInChI=1S/C12H10N2O/c1-14-12(15)11-7-5-10(6-8-11)4-2-3-9-13/h5-8H,3H2,1H3,(H,14,15)
InChIKeyIRYLHIWSBTYBLZ-UHFFFAOYSA-N
XLogP1.31
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyanoprop-1-ynyl)benzamide
CID 170474912
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
N-methyl-4-prop-1-ynylbenzamide
CID 126551972
4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475120
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
N-methyl-4-(2-trimethylsilylethynyl)benzamide
CID 68847986
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
4-ethynyl-N-methylbenzamide
CID 14596430
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168610772
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoprop-1-ynyl)-N-methylbenzamide?
The IUPAC name of 4-(3-cyanoprop-1-ynyl)-N-methylbenzamide (CID 170475275) is 4-(3-cyanoprop-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for 4-(3-cyanoprop-1-ynyl)-N-methylbenzamide?
The canonical SMILES for 4-(3-cyanoprop-1-ynyl)-N-methylbenzamide is CNC(=O)c1ccc(C#CCC#N)cc1.
What is the InChIKey of 4-(3-cyanoprop-1-ynyl)-N-methylbenzamide?
The InChIKey is IRYLHIWSBTYBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-14-12(15)11-7-5-10(6-8-11)4-2-3-9-13/h5-8H,3H2,1H3,(H,14,15).
What are the key properties of 4-(3-cyanoprop-1-ynyl)-N-methylbenzamide?
4-(3-cyanoprop-1-ynyl)-N-methylbenzamide has a molecular weight of 198.22 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoprop-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 170475275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).