1-(2-isocyanatocyclopropyl)-2-methoxybenzene

C11H11NO2 — CID 82075385

IUPAC1-(2-isocyanatocyclopropyl)-2-methoxybenzene
SMILESCOc1ccccc1C1CC1N=C=O
InChIInChI=1S/C11H11NO2/c1-14-11-5-3-2-4-8(11)9-6-10(9)12-7-13/h2-5,9-10H,6H2,1H3
InChIKeyOQHHKXDAIYWPCL-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.89
Rot. Bonds3

About 1-(2-isocyanatocyclopropyl)-2-methoxybenzene

1-(2-isocyanatocyclopropyl)-2-methoxybenzene (PubChem CID 82075385) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-(2-isocyanatocyclopropyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(2-isocyanatocyclopropyl)-2-methoxybenzene
PubChem CID82075385
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-(2-isocyanatocyclopropyl)-2-methoxybenzene
SMILESCOc1ccccc1C1CC1N=C=O
InChIInChI=1S/C11H11NO2/c1-14-11-5-3-2-4-8(11)9-6-10(9)12-7-13/h2-5,9-10H,6H2,1H3
InChIKeyOQHHKXDAIYWPCL-UHFFFAOYSA-N
XLogP1.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatocyclopropyl)-2-methoxybenzene?
The IUPAC name of 1-(2-isocyanatocyclopropyl)-2-methoxybenzene (CID 82075385) is 1-(2-isocyanatocyclopropyl)-2-methoxybenzene.
What is the SMILES notation for 1-(2-isocyanatocyclopropyl)-2-methoxybenzene?
The canonical SMILES for 1-(2-isocyanatocyclopropyl)-2-methoxybenzene is COc1ccccc1C1CC1N=C=O.
What is the InChIKey of 1-(2-isocyanatocyclopropyl)-2-methoxybenzene?
The InChIKey is OQHHKXDAIYWPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-14-11-5-3-2-4-8(11)9-6-10(9)12-7-13/h2-5,9-10H,6H2,1H3.
What are the key properties of 1-(2-isocyanatocyclopropyl)-2-methoxybenzene?
1-(2-isocyanatocyclopropyl)-2-methoxybenzene has a molecular weight of 189.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatocyclopropyl)-2-methoxybenzene is sourced from PubChem (CID 82075385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).