N-(3,4-dimethylphenyl)-2-isocyanatobenzamide

C16H14N2O2 — CID 169352747

IUPACN-(3,4-dimethylphenyl)-2-isocyanatobenzamide
SMILESCc1ccc(NC(=O)c2ccccc2N=C=O)cc1C
InChIInChI=1S/C16H14N2O2/c1-11-7-8-13(9-12(11)2)18-16(20)14-5-3-4-6-15(14)17-10-19/h3-9H,1-2H3,(H,18,20)
InChIKeyRXEBOLJGSKCUJA-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.52
Rot. Bonds3

About N-(3,4-dimethylphenyl)-2-isocyanatobenzamide

N-(3,4-dimethylphenyl)-2-isocyanatobenzamide (PubChem CID 169352747) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-isocyanatobenzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-isocyanatobenzamide
PubChem CID169352747
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC NameN-(3,4-dimethylphenyl)-2-isocyanatobenzamide
SMILESCc1ccc(NC(=O)c2ccccc2N=C=O)cc1C
InChIInChI=1S/C16H14N2O2/c1-11-7-8-13(9-12(11)2)18-16(20)14-5-3-4-6-15(14)17-10-19/h3-9H,1-2H3,(H,18,20)
InChIKeyRXEBOLJGSKCUJA-UHFFFAOYSA-N
XLogP3.52
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.52
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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Related Compounds

N-(3,5-dimethylphenyl)-2-isocyanatobenzamide
CID 169354556
N-(2,6-dimethylphenyl)-2-isocyanatobenzamide
CID 169352742
N-(3,4-dimethylphenyl)-2,3-dimethylbenzamide
CID 26593883
N-(3,4-dimethylphenyl)-2,4,5-trimethylbenzamide
CID 100707473
1-N,4-N-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 4945134
N-(3,4-dimethylphenyl)-2-propan-2-ylsulfanylbenzamide
CID 9179609
2-chloro-N-[4-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 2990559
N-(3,4-dimethylphenyl)-2,3,4-trimethylbenzamide
CID 163590509
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide
CID 4945136
2-methyl-N-[3-methyl-4-[2-methyl-4-[(2-methylbenzoyl)amino]phenyl]phenyl]benzamide
CID 23908248
methyl 3-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-3-oxopropanoate
CID 28637999

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-isocyanatobenzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-isocyanatobenzamide (CID 169352747) is N-(3,4-dimethylphenyl)-2-isocyanatobenzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-isocyanatobenzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-isocyanatobenzamide is Cc1ccc(NC(=O)c2ccccc2N=C=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-isocyanatobenzamide?
The InChIKey is RXEBOLJGSKCUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-7-8-13(9-12(11)2)18-16(20)14-5-3-4-6-15(14)17-10-19/h3-9H,1-2H3,(H,18,20).
What are the key properties of N-(3,4-dimethylphenyl)-2-isocyanatobenzamide?
N-(3,4-dimethylphenyl)-2-isocyanatobenzamide has a molecular weight of 266.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-isocyanatobenzamide is sourced from PubChem (CID 169352747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).