4-isocyanato-N-methyl-N-phenylbenzamide

C15H12N2O2 — CID 169355028

IUPAC4-isocyanato-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1ccc(N=C=O)cc1)c1ccccc1
InChIInChI=1S/C15H12N2O2/c1-17(14-5-3-2-4-6-14)15(19)12-7-9-13(10-8-12)16-11-18/h2-10H,1H3
InChIKeyDUNYAOURMJXYLQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.93
Rot. Bonds3

About 4-isocyanato-N-methyl-N-phenylbenzamide

4-isocyanato-N-methyl-N-phenylbenzamide (PubChem CID 169355028) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-isocyanato-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-isocyanato-N-methyl-N-phenylbenzamide
PubChem CID169355028
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name4-isocyanato-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1ccc(N=C=O)cc1)c1ccccc1
InChIInChI=1S/C15H12N2O2/c1-17(14-5-3-2-4-6-14)15(19)12-7-9-13(10-8-12)16-11-18/h2-10H,1H3
InChIKeyDUNYAOURMJXYLQ-UHFFFAOYSA-N
XLogP2.93
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-isocyanato-N-methyl-N-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-methyl-N-phenylbenzamide
CID 4306081
N-methyl-4-[(E)-2-[4-[methyl(phenyl)carbamoyl]phenyl]ethenyl]-N-phenylbenzamide
CID 134109031
4-acetamido-N-methyl-N-phenylbenzamide
CID 669468
4-isocyano-N-methyl-N-phenylbenzamide
CID 58453064
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
(Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide
CID 155452093
N-methyl-N-phenyl-4-propylbenzamide
CID 47719630
3,4-dihydroxy-N-methyl-N-phenylbenzamide
CID 113199261
N-methyl-4-[methyl(phenyl)sulfamoyl]-N-phenylbenzamide
CID 21236527
4-N-benzyl-1-N-methyl-1-N-phenyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109048603
(15N)isocyanatobenzene
CID 71309417
N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide
CID 169354457

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-N-methyl-N-phenylbenzamide?
The IUPAC name of 4-isocyanato-N-methyl-N-phenylbenzamide (CID 169355028) is 4-isocyanato-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 4-isocyanato-N-methyl-N-phenylbenzamide?
The canonical SMILES for 4-isocyanato-N-methyl-N-phenylbenzamide is CN(C(=O)c1ccc(N=C=O)cc1)c1ccccc1.
What is the InChIKey of 4-isocyanato-N-methyl-N-phenylbenzamide?
The InChIKey is DUNYAOURMJXYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-17(14-5-3-2-4-6-14)15(19)12-7-9-13(10-8-12)16-11-18/h2-10H,1H3.
What are the key properties of 4-isocyanato-N-methyl-N-phenylbenzamide?
4-isocyanato-N-methyl-N-phenylbenzamide has a molecular weight of 252.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 169355028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).