(2-isocyanatocyclopropyl)benzene

C10H9NO — CID 582709

IUPAC(2-isocyanatocyclopropyl)benzene
SMILESO=C=NC1CC1c1ccccc1
InChIInChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2
InChIKeyDYUXVJAFBUZREW-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.88
Rot. Bonds2

About (2-isocyanatocyclopropyl)benzene

(2-isocyanatocyclopropyl)benzene (PubChem CID 582709) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is (2-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name(2-isocyanatocyclopropyl)benzene
PubChem CID582709
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name(2-isocyanatocyclopropyl)benzene
SMILESO=C=NC1CC1c1ccccc1
InChIInChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2
InChIKeyDYUXVJAFBUZREW-UHFFFAOYSA-N
XLogP1.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of (2-isocyanatocyclopropyl)benzene?
The IUPAC name of (2-isocyanatocyclopropyl)benzene (CID 582709) is (2-isocyanatocyclopropyl)benzene.
What is the SMILES notation for (2-isocyanatocyclopropyl)benzene?
The canonical SMILES for (2-isocyanatocyclopropyl)benzene is O=C=NC1CC1c1ccccc1.
What is the InChIKey of (2-isocyanatocyclopropyl)benzene?
The InChIKey is DYUXVJAFBUZREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2.
What are the key properties of (2-isocyanatocyclopropyl)benzene?
(2-isocyanatocyclopropyl)benzene has a molecular weight of 159.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 582709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).