3-isocyanato-N-(4-methylphenyl)benzamide

C15H12N2O2 — CID 169353489

IUPAC3-isocyanato-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N=C=O)c2)cc1
InChIInChI=1S/C15H12N2O2/c1-11-5-7-13(8-6-11)17-15(19)12-3-2-4-14(9-12)16-10-18/h2-9H,1H3,(H,17,19)
InChIKeyFSENQZMRWWNWGY-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.21
Rot. Bonds3

About 3-isocyanato-N-(4-methylphenyl)benzamide

3-isocyanato-N-(4-methylphenyl)benzamide (PubChem CID 169353489) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-isocyanato-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-isocyanato-N-(4-methylphenyl)benzamide
PubChem CID169353489
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name3-isocyanato-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N=C=O)c2)cc1
InChIInChI=1S/C15H12N2O2/c1-11-5-7-13(8-6-11)17-15(19)12-3-2-4-14(9-12)16-10-18/h2-9H,1H3,(H,17,19)
InChIKeyFSENQZMRWWNWGY-UHFFFAOYSA-N
XLogP3.21
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-N-(4-methylphenyl)benzamide?
The IUPAC name of 3-isocyanato-N-(4-methylphenyl)benzamide (CID 169353489) is 3-isocyanato-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-isocyanato-N-(4-methylphenyl)benzamide?
The canonical SMILES for 3-isocyanato-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(N=C=O)c2)cc1.
What is the InChIKey of 3-isocyanato-N-(4-methylphenyl)benzamide?
The InChIKey is FSENQZMRWWNWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-11-5-7-13(8-6-11)17-15(19)12-3-2-4-14(9-12)16-10-18/h2-9H,1H3,(H,17,19).
What are the key properties of 3-isocyanato-N-(4-methylphenyl)benzamide?
3-isocyanato-N-(4-methylphenyl)benzamide has a molecular weight of 252.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 169353489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).