4-isocyano-N-methyl-N-phenylbenzamide

C15H12N2O — CID 58453064

IUPAC4-isocyano-N-methyl-N-phenylbenzamide
SMILES[C-]#[N+]c1ccc(C(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C15H12N2O/c1-16-13-10-8-12(9-11-13)15(18)17(2)14-6-4-3-5-7-14/h3-11H,2H3
InChIKeyKETORRYRLVWULF-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.51
Rot. Bonds2

About 4-isocyano-N-methyl-N-phenylbenzamide

4-isocyano-N-methyl-N-phenylbenzamide (PubChem CID 58453064) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-isocyano-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-isocyano-N-methyl-N-phenylbenzamide
PubChem CID58453064
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name4-isocyano-N-methyl-N-phenylbenzamide
SMILES[C-]#[N+]c1ccc(C(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C15H12N2O/c1-16-13-10-8-12(9-11-13)15(18)17(2)14-6-4-3-5-7-14/h3-11H,2H3
InChIKeyKETORRYRLVWULF-UHFFFAOYSA-N
XLogP3.51
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[(E)-2-[4-[methyl(phenyl)carbamoyl]phenyl]ethenyl]-N-phenylbenzamide
CID 134109031
4-amino-N-methyl-N-phenylbenzamide
CID 4306081
N-methyl-N-phenyl-4-propylbenzamide
CID 47719630
4-acetamido-N-methyl-N-phenylbenzamide
CID 669468
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
4-isocyano-N-methoxy-N-methylbenzamide
CID 59354859
3,4-dihydroxy-N-methyl-N-phenylbenzamide
CID 113199261
4-isocyanato-N-methyl-N-phenylbenzamide
CID 169355028
N-methyl-4-[methyl(phenyl)sulfamoyl]-N-phenylbenzamide
CID 21236527
N-methyl-4-[[2-(N-methylanilino)-2-oxoethyl]amino]-N-phenylbenzamide
CID 54838219
4-(4-fluorophenoxy)-N-methyl-N-phenylbenzamide
CID 25491019
4-N-methyl-1-N-[(2-methylphenyl)methyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046812

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-N-methyl-N-phenylbenzamide?
The IUPAC name of 4-isocyano-N-methyl-N-phenylbenzamide (CID 58453064) is 4-isocyano-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 4-isocyano-N-methyl-N-phenylbenzamide?
The canonical SMILES for 4-isocyano-N-methyl-N-phenylbenzamide is [C-]#[N+]c1ccc(C(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of 4-isocyano-N-methyl-N-phenylbenzamide?
The InChIKey is KETORRYRLVWULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O/c1-16-13-10-8-12(9-11-13)15(18)17(2)14-6-4-3-5-7-14/h3-11H,2H3.
What are the key properties of 4-isocyano-N-methyl-N-phenylbenzamide?
4-isocyano-N-methyl-N-phenylbenzamide has a molecular weight of 236.27 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 58453064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).