4-(2-methylphenyl)benzoyl isocyanate

C15H11NO2 — CID 155691325

IUPAC4-(2-methylphenyl)benzoyl isocyanate
SMILESCc1ccccc1-c1ccc(C(=O)N=C=O)cc1
InChIInChI=1S/C15H11NO2/c1-11-4-2-3-5-14(11)12-6-8-13(9-7-12)15(18)16-10-17/h2-9H,1H3
InChIKeyDILCTEZNRYKZCY-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.14
Rot. Bonds2

About 4-(2-methylphenyl)benzoyl isocyanate

4-(2-methylphenyl)benzoyl isocyanate (PubChem CID 155691325) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-(2-methylphenyl)benzoyl isocyanate.

Molecular Properties

Compound Name4-(2-methylphenyl)benzoyl isocyanate
PubChem CID155691325
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name4-(2-methylphenyl)benzoyl isocyanate
SMILESCc1ccccc1-c1ccc(C(=O)N=C=O)cc1
InChIInChI=1S/C15H11NO2/c1-11-4-2-3-5-14(11)12-6-8-13(9-7-12)15(18)16-10-17/h2-9H,1H3
InChIKeyDILCTEZNRYKZCY-UHFFFAOYSA-N
XLogP3.14
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-(2-methylphenyl)phenyl]propan-1-one
CID 82044354
deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate
CID 90306401
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
propan-2-yl 4-(2-methylphenyl)benzoate
CID 139781479
1-(1-chloroethenyl)-4-(2-methylphenyl)benzene
CID 156825612
1-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 58389745
1-methyl-2-[2-[4-(2-methylphenyl)phenyl]phenyl]benzene
CID 58892394
1-methyl-2-(4-phenylphenyl)benzene
CID 144588078
1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid
CID 143784173
2-[4-(2-methylphenyl)phenyl]propanedioic acid
CID 154163660
(4-methylphenyl)-[4-[2-(4-methylphenyl)phenyl]phenyl]methanone
CID 175461017

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)benzoyl isocyanate?
The IUPAC name of 4-(2-methylphenyl)benzoyl isocyanate (CID 155691325) is 4-(2-methylphenyl)benzoyl isocyanate.
What is the SMILES notation for 4-(2-methylphenyl)benzoyl isocyanate?
The canonical SMILES for 4-(2-methylphenyl)benzoyl isocyanate is Cc1ccccc1-c1ccc(C(=O)N=C=O)cc1.
What is the InChIKey of 4-(2-methylphenyl)benzoyl isocyanate?
The InChIKey is DILCTEZNRYKZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c1-11-4-2-3-5-14(11)12-6-8-13(9-7-12)15(18)16-10-17/h2-9H,1H3.
What are the key properties of 4-(2-methylphenyl)benzoyl isocyanate?
4-(2-methylphenyl)benzoyl isocyanate has a molecular weight of 237.26 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)benzoyl isocyanate is sourced from PubChem (CID 155691325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).