3-isocyanatobenzonitrile

C8H4N2O — CID 2733315

IUPAC3-isocyanatobenzonitrile
SMILESN#Cc1cccc(N=C=O)c1
InChIInChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChIKeyNZHPVPMRNASEQK-UHFFFAOYSA-N
MW144.13 g/mol
LogP1.53
Rot. Bonds1

About 3-isocyanatobenzonitrile

3-isocyanatobenzonitrile (PubChem CID 2733315) has the molecular formula C8H4N2O and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-isocyanatobenzonitrile.

Molecular Properties

Compound Name3-isocyanatobenzonitrile
PubChem CID2733315
Molecular FormulaC8H4N2O
Molecular Weight144.13 g/mol
Exact Mass144.03
IUPAC Name3-isocyanatobenzonitrile
SMILESN#Cc1cccc(N=C=O)c1
InChIInChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChIKeyNZHPVPMRNASEQK-UHFFFAOYSA-N
XLogP1.53
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 51.53
H-Bond Donors ≤ 50
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

(3-isocyanatophenyl)-phenyldiazene
CID 44721094
4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol
CID 169352796
3-diazenylbenzonitrile
CID 54274843
1-tert-butyl-3-isocyanatobenzene
CID 22311124
(3-isocyanatophenyl)-trimethylsilane
CID 88673321
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene
CID 87488596
4-(4-isocyanatophenoxy)benzonitrile
CID 88589638
bis(3-isocyanatophenyl)-diphenylsilane
CID 13249368
3-[(3-fluoroanilino)diazenyl]benzonitrile
CID 12897020
2-chloro-N'-(3-cyanophenyl)ethanimidamide
CID 151835289
5-[(3-cyanophenyl)diazenyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 136729022

Frequently Asked Questions

What is the IUPAC name of 3-isocyanatobenzonitrile?
The IUPAC name of 3-isocyanatobenzonitrile (CID 2733315) is 3-isocyanatobenzonitrile.
What is the SMILES notation for 3-isocyanatobenzonitrile?
The canonical SMILES for 3-isocyanatobenzonitrile is N#Cc1cccc(N=C=O)c1.
What is the InChIKey of 3-isocyanatobenzonitrile?
The InChIKey is NZHPVPMRNASEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H.
What are the key properties of 3-isocyanatobenzonitrile?
3-isocyanatobenzonitrile has a molecular weight of 144.13 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatobenzonitrile is sourced from PubChem (CID 2733315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).