(2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate

C9H10N2O2 — CID 118000447

IUPAC(2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate
SMILESCC1=CC1COC(=O)n1ccnc1
InChIInChI=1S/C9H10N2O2/c1-7-4-8(7)5-13-9(12)11-3-2-10-6-11/h2-4,6,8H,5H2,1H3
InChIKeyWOGKGROWUKHYNS-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.44
Rot. Bonds2

About (2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate

(2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate (PubChem CID 118000447) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate.

Molecular Properties

Compound Name(2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate
PubChem CID118000447
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate
SMILESCC1=CC1COC(=O)n1ccnc1
InChIInChI=1S/C9H10N2O2/c1-7-4-8(7)5-13-9(12)11-3-2-10-6-11/h2-4,6,8H,5H2,1H3
InChIKeyWOGKGROWUKHYNS-UHFFFAOYSA-N
XLogP1.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate?
The IUPAC name of (2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate (CID 118000447) is (2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate.
What is the SMILES notation for (2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate?
The canonical SMILES for (2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate is CC1=CC1COC(=O)n1ccnc1.
What is the InChIKey of (2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate?
The InChIKey is WOGKGROWUKHYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-7-4-8(7)5-13-9(12)11-3-2-10-6-11/h2-4,6,8H,5H2,1H3.
What are the key properties of (2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate?
(2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcycloprop-2-en-1-yl)methyl imidazole-1-carboxylate is sourced from PubChem (CID 118000447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).