1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene

C14H17NO2 — CID 117112470

IUPAC1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene
SMILESCOC(C)(C)c1cccc(C2(N=C=O)CC2)c1
InChIInChI=1S/C14H17NO2/c1-13(2,17-3)11-5-4-6-12(9-11)14(7-8-14)15-10-16/h4-6,9H,7-8H2,1-3H3
InChIKeyXNVWGLMWYSKOQZ-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.89
Rot. Bonds4

About 1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene

1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene (PubChem CID 117112470) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene
PubChem CID117112470
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene
SMILESCOC(C)(C)c1cccc(C2(N=C=O)CC2)c1
InChIInChI=1S/C14H17NO2/c1-13(2,17-3)11-5-4-6-12(9-11)14(7-8-14)15-10-16/h4-6,9H,7-8H2,1-3H3
InChIKeyXNVWGLMWYSKOQZ-UHFFFAOYSA-N
XLogP2.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.89
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-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene?
The IUPAC name of 1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene (CID 117112470) is 1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene is COC(C)(C)c1cccc(C2(N=C=O)CC2)c1.
What is the InChIKey of 1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene?
The InChIKey is XNVWGLMWYSKOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(2,17-3)11-5-4-6-12(9-11)14(7-8-14)15-10-16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene?
1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene has a molecular weight of 231.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene is sourced from PubChem (CID 117112470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).