methyl 4-(1-isocyanatocyclopropyl)benzoate

C12H11NO3 — CID 46845971

IUPACmethyl 4-(1-isocyanatocyclopropyl)benzoate
SMILESCOC(=O)c1ccc(C2(N=C=O)CC2)cc1
InChIInChI=1S/C12H11NO3/c1-16-11(15)9-2-4-10(5-3-9)12(6-7-12)13-8-14/h2-5H,6-7H2,1H3
InChIKeyLOHIMCYSVRCTTD-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.80
Rot. Bonds3

About methyl 4-(1-isocyanatocyclopropyl)benzoate

methyl 4-(1-isocyanatocyclopropyl)benzoate (PubChem CID 46845971) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 4-(1-isocyanatocyclopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-isocyanatocyclopropyl)benzoate
PubChem CID46845971
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 4-(1-isocyanatocyclopropyl)benzoate
SMILESCOC(=O)c1ccc(C2(N=C=O)CC2)cc1
InChIInChI=1S/C12H11NO3/c1-16-11(15)9-2-4-10(5-3-9)12(6-7-12)13-8-14/h2-5H,6-7H2,1H3
InChIKeyLOHIMCYSVRCTTD-UHFFFAOYSA-N
XLogP1.80
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4-(1-isocyanatocyclopropyl)benzoate?
The IUPAC name of methyl 4-(1-isocyanatocyclopropyl)benzoate (CID 46845971) is methyl 4-(1-isocyanatocyclopropyl)benzoate.
What is the SMILES notation for methyl 4-(1-isocyanatocyclopropyl)benzoate?
The canonical SMILES for methyl 4-(1-isocyanatocyclopropyl)benzoate is COC(=O)c1ccc(C2(N=C=O)CC2)cc1.
What is the InChIKey of methyl 4-(1-isocyanatocyclopropyl)benzoate?
The InChIKey is LOHIMCYSVRCTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-11(15)9-2-4-10(5-3-9)12(6-7-12)13-8-14/h2-5H,6-7H2,1H3.
What are the key properties of methyl 4-(1-isocyanatocyclopropyl)benzoate?
methyl 4-(1-isocyanatocyclopropyl)benzoate has a molecular weight of 217.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-isocyanatocyclopropyl)benzoate is sourced from PubChem (CID 46845971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).