2-(1-isocyanatocyclobutyl)benzonitrile

C12H10N2O — CID 117287817

IUPAC2-(1-isocyanatocyclobutyl)benzonitrile
SMILESN#Cc1ccccc1C1(N=C=O)CCC1
InChIInChI=1S/C12H10N2O/c13-8-10-4-1-2-5-11(10)12(14-9-15)6-3-7-12/h1-2,4-5H,3,6-7H2
InChIKeyDCCJFZMNUKQXMC-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.27
Rot. Bonds2

About 2-(1-isocyanatocyclobutyl)benzonitrile

2-(1-isocyanatocyclobutyl)benzonitrile (PubChem CID 117287817) has the molecular formula C12H10N2O and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)benzonitrile.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)benzonitrile
PubChem CID117287817
Molecular FormulaC12H10N2O
Molecular Weight198.23 g/mol
Exact Mass198.08
IUPAC Name2-(1-isocyanatocyclobutyl)benzonitrile
SMILESN#Cc1ccccc1C1(N=C=O)CCC1
InChIInChI=1S/C12H10N2O/c13-8-10-4-1-2-5-11(10)12(14-9-15)6-3-7-12/h1-2,4-5H,3,6-7H2
InChIKeyDCCJFZMNUKQXMC-UHFFFAOYSA-N
XLogP2.27
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.27
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

2-[2-(1-isocyanatocyclobutyl)phenyl]triazole
CID 117353108
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
2-(1-cyanocyclopentyl)benzonitrile
CID 117047164
1-(2-cyanophenyl)cyclopentane-1-carbonyl chloride
CID 117047162
1-[2-(1-isocyanatocyclobutyl)phenyl]triazole
CID 117353109
3-[2-(1-isocyanatocyclobutyl)phenoxy]thietane 1,1-dioxide
CID 117473332
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol
CID 117112525
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117290193
4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
CID 117305314

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)benzonitrile?
The IUPAC name of 2-(1-isocyanatocyclobutyl)benzonitrile (CID 117287817) is 2-(1-isocyanatocyclobutyl)benzonitrile.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)benzonitrile?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)benzonitrile is N#Cc1ccccc1C1(N=C=O)CCC1.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)benzonitrile?
The InChIKey is DCCJFZMNUKQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c13-8-10-4-1-2-5-11(10)12(14-9-15)6-3-7-12/h1-2,4-5H,3,6-7H2.
What are the key properties of 2-(1-isocyanatocyclobutyl)benzonitrile?
2-(1-isocyanatocyclobutyl)benzonitrile has a molecular weight of 198.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)benzonitrile is sourced from PubChem (CID 117287817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).