2-isocyanato-N-(2-propan-2-ylphenyl)benzamide

C17H16N2O2 — CID 169354557

IUPAC2-isocyanato-N-(2-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccccc1NC(=O)c1ccccc1N=C=O
InChIInChI=1S/C17H16N2O2/c1-12(2)13-7-3-6-10-16(13)19-17(21)14-8-4-5-9-15(14)18-11-20/h3-10,12H,1-2H3,(H,19,21)
InChIKeyZPWXMBXRVTXRKC-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.03
Rot. Bonds4

About 2-isocyanato-N-(2-propan-2-ylphenyl)benzamide

2-isocyanato-N-(2-propan-2-ylphenyl)benzamide (PubChem CID 169354557) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-isocyanato-N-(2-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name2-isocyanato-N-(2-propan-2-ylphenyl)benzamide
PubChem CID169354557
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-isocyanato-N-(2-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccccc1NC(=O)c1ccccc1N=C=O
InChIInChI=1S/C17H16N2O2/c1-12(2)13-7-3-6-10-16(13)19-17(21)14-8-4-5-9-15(14)18-11-20/h3-10,12H,1-2H3,(H,19,21)
InChIKeyZPWXMBXRVTXRKC-UHFFFAOYSA-N
XLogP4.03
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.03
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

2-iodo-N-(2-propan-2-ylphenyl)benzamide
CID 615900
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
N-(2,6-dimethylphenyl)-2-isocyanatobenzamide
CID 169352742
N-(2-propan-2-ylphenyl)benzamide
CID 723391
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
2-methoxy-3-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 17101838
2,5-dichloro-N-(2-propan-2-ylphenyl)benzamide
CID 966223
2,5-dihydroxy-N-(2-propan-2-ylphenyl)benzamide
CID 103891803
1,2,5-trimethyl-N-(2-propan-2-ylphenyl)pyrrole-3-carboxamide
CID 125145147
3-(methanesulfonamido)-2-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 41448887
N-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 98001091
2-hydroxy-N-[2-(1-hydroxyethyl)phenyl]benzamide
CID 43508470

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-N-(2-propan-2-ylphenyl)benzamide?
The IUPAC name of 2-isocyanato-N-(2-propan-2-ylphenyl)benzamide (CID 169354557) is 2-isocyanato-N-(2-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 2-isocyanato-N-(2-propan-2-ylphenyl)benzamide?
The canonical SMILES for 2-isocyanato-N-(2-propan-2-ylphenyl)benzamide is CC(C)c1ccccc1NC(=O)c1ccccc1N=C=O.
What is the InChIKey of 2-isocyanato-N-(2-propan-2-ylphenyl)benzamide?
The InChIKey is ZPWXMBXRVTXRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12(2)13-7-3-6-10-16(13)19-17(21)14-8-4-5-9-15(14)18-11-20/h3-10,12H,1-2H3,(H,19,21).
What are the key properties of 2-isocyanato-N-(2-propan-2-ylphenyl)benzamide?
2-isocyanato-N-(2-propan-2-ylphenyl)benzamide has a molecular weight of 280.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-N-(2-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 169354557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).