isocyanatobenzene

C7H5NO — CID 7672

IUPACisocyanatobenzene
SMILESO=C=Nc1ccccc1
InChIInChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKeyDGTNSSLYPYDJGL-UHFFFAOYSA-N
MW119.12 g/mol
LogP1.65
Rot. Bonds1

About isocyanatobenzene

isocyanatobenzene (PubChem CID 7672) has the molecular formula C7H5NO and a molecular weight of 119.12 g/mol. Its IUPAC name is isocyanatobenzene.

Molecular Properties

Compound Nameisocyanatobenzene
PubChem CID7672
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Nameisocyanatobenzene
SMILESO=C=Nc1ccccc1
InChIInChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKeyDGTNSSLYPYDJGL-UHFFFAOYSA-N
XLogP1.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 51.65
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

Aniline
CID 6115
Phenyl Isothiocyanate
CID 7673
Nitrosobenzene
CID 11473
4-Chlorophenyl Isocyanate
CID 7693
4-Methylphenyl isocyanate
CID 69325
N-Phenylguanidine
CID 16157
Polymethylene polyphenyl isocyanate
CID 16212386
1,3-Diisocyanatobenzene
CID 31262
Phenylimidocarbonyl chloride
CID 12145
1,4-Diisocyanatobenzene
CID 61009
Benzene, 1-isocyanato-4-nitro-
CID 66012
4-Fluorophenyl isothiocyanate
CID 15241

Frequently Asked Questions

What is the IUPAC name of isocyanatobenzene?
The IUPAC name of isocyanatobenzene (CID 7672) is isocyanatobenzene.
What is the SMILES notation for isocyanatobenzene?
The canonical SMILES for isocyanatobenzene is O=C=Nc1ccccc1.
What is the InChIKey of isocyanatobenzene?
The InChIKey is DGTNSSLYPYDJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H.
What are the key properties of isocyanatobenzene?
isocyanatobenzene has a molecular weight of 119.12 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatobenzene is sourced from PubChem (CID 7672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).