2-isocyanatobenzamide

C8H6N2O2 — CID 86757594

IUPAC2-isocyanatobenzamide
SMILESNC(=O)c1ccccc1N=C=O
InChIInChI=1S/C8H6N2O2/c9-8(12)6-3-1-2-4-7(6)10-5-11/h1-4H,(H2,9,12)
InChIKeyIGGHBQMZERWHGY-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.75
Rot. Bonds2

About 2-isocyanatobenzamide

2-isocyanatobenzamide (PubChem CID 86757594) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 2-isocyanatobenzamide.

Molecular Properties

Compound Name2-isocyanatobenzamide
PubChem CID86757594
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name2-isocyanatobenzamide
SMILESNC(=O)c1ccccc1N=C=O
InChIInChI=1S/C8H6N2O2/c9-8(12)6-3-1-2-4-7(6)10-5-11/h1-4H,(H2,9,12)
InChIKeyIGGHBQMZERWHGY-UHFFFAOYSA-N
XLogP0.75
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.75
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

1-(2-isocyanatophenyl)-2-phenylethanone
CID 169352495
benzene;1,2-diisocyanatobenzene
CID 159551146
1,2-diisocyanatobenzene;ethene
CID 159765986
2-phenyldiazenylbenzamide
CID 3752866
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
2-(formyldiazenyl)benzamide
CID 175065724
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
N-(2,6-dimethylphenyl)-2-isocyanatobenzamide
CID 169352742
2-(benzylideneamino)benzamide
CID 794805
N-(3,5-dimethylphenyl)-2-isocyanatobenzamide
CID 169354556
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatobenzamide?
The IUPAC name of 2-isocyanatobenzamide (CID 86757594) is 2-isocyanatobenzamide.
What is the SMILES notation for 2-isocyanatobenzamide?
The canonical SMILES for 2-isocyanatobenzamide is NC(=O)c1ccccc1N=C=O.
What is the InChIKey of 2-isocyanatobenzamide?
The InChIKey is IGGHBQMZERWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c9-8(12)6-3-1-2-4-7(6)10-5-11/h1-4H,(H2,9,12).
What are the key properties of 2-isocyanatobenzamide?
2-isocyanatobenzamide has a molecular weight of 162.15 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobenzamide is sourced from PubChem (CID 86757594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).