2-methylidene-1-prop-2-enylindol-1-ium

C12H12N+ — CID 87396379

IUPAC2-methylidene-1-prop-2-enylindol-1-ium
SMILESC=CC[N+]1=c2ccccc2=CC1=C
InChIInChI=1S/C12H12N/c1-3-8-13-10(2)9-11-6-4-5-7-12(11)13/h3-7,9H,1-2,8H2/q+1
InChIKeyJPOAFUWCUPHBCU-UHFFFAOYSA-N
MW170.23 g/mol
LogP0.67
Rot. Bonds2

About 2-methylidene-1-prop-2-enylindol-1-ium

2-methylidene-1-prop-2-enylindol-1-ium (PubChem CID 87396379) has the molecular formula C12H12N+ and a molecular weight of 170.23 g/mol. Its IUPAC name is 2-methylidene-1-prop-2-enylindol-1-ium.

Molecular Properties

Compound Name2-methylidene-1-prop-2-enylindol-1-ium
PubChem CID87396379
Molecular FormulaC12H12N+
Molecular Weight170.23 g/mol
Exact Mass170.10
IUPAC Name2-methylidene-1-prop-2-enylindol-1-ium
SMILESC=CC[N+]1=c2ccccc2=CC1=C
InChIInChI=1S/C12H12N/c1-3-8-13-10(2)9-11-6-4-5-7-12(11)13/h3-7,9H,1-2,8H2/q+1
InChIKeyJPOAFUWCUPHBCU-UHFFFAOYSA-N
XLogP0.67
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-prop-2-enylindol-1-ium?
The IUPAC name of 2-methylidene-1-prop-2-enylindol-1-ium (CID 87396379) is 2-methylidene-1-prop-2-enylindol-1-ium.
What is the SMILES notation for 2-methylidene-1-prop-2-enylindol-1-ium?
The canonical SMILES for 2-methylidene-1-prop-2-enylindol-1-ium is C=CC[N+]1=c2ccccc2=CC1=C.
What is the InChIKey of 2-methylidene-1-prop-2-enylindol-1-ium?
The InChIKey is JPOAFUWCUPHBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N/c1-3-8-13-10(2)9-11-6-4-5-7-12(11)13/h3-7,9H,1-2,8H2/q+1.
What are the key properties of 2-methylidene-1-prop-2-enylindol-1-ium?
2-methylidene-1-prop-2-enylindol-1-ium has a molecular weight of 170.23 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-prop-2-enylindol-1-ium is sourced from PubChem (CID 87396379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).