2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole

C13H18N2 — CID 123415132

IUPAC2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole
SMILESCC=C(C(=CC)C1CC1)c1nccn1C
InChIInChI=1S/C13H18N2/c1-4-11(10-6-7-10)12(5-2)13-14-8-9-15(13)3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyVGPHALBIDXILCK-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.18
Rot. Bonds3

About 2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole

2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole (PubChem CID 123415132) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole.

Molecular Properties

Compound Name2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole
PubChem CID123415132
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole
SMILESCC=C(C(=CC)C1CC1)c1nccn1C
InChIInChI=1S/C13H18N2/c1-4-11(10-6-7-10)12(5-2)13-14-8-9-15(13)3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyVGPHALBIDXILCK-UHFFFAOYSA-N
XLogP3.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole?
The IUPAC name of 2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole (CID 123415132) is 2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole.
What is the SMILES notation for 2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole?
The canonical SMILES for 2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole is CC=C(C(=CC)C1CC1)c1nccn1C.
What is the InChIKey of 2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole?
The InChIKey is VGPHALBIDXILCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-4-11(10-6-7-10)12(5-2)13-14-8-9-15(13)3/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole?
2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole has a molecular weight of 202.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylhexa-2,4-dien-3-yl)-1-methylimidazole is sourced from PubChem (CID 123415132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).