(2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole

C13H17NO — CID 170940951

IUPAC(2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole
SMILESC=C/C=c1\c(=C)cc(/C=C(\C)OC)n1C
InChIInChI=1S/C13H17NO/c1-6-7-13-10(2)8-12(14(13)4)9-11(3)15-5/h6-9H,1-2H2,3-5H3/b11-9+,13-7+
InChIKeyNLLMMNYPLXMXNK-KWVJHJQVSA-N
MW203.28 g/mol
LogP1.41
Rot. Bonds3

About (2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole

(2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole (PubChem CID 170940951) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole.

Molecular Properties

Compound Name(2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole
PubChem CID170940951
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole
SMILESC=C/C=c1\c(=C)cc(/C=C(\C)OC)n1C
InChIInChI=1S/C13H17NO/c1-6-7-13-10(2)8-12(14(13)4)9-11(3)15-5/h6-9H,1-2H2,3-5H3/b11-9+,13-7+
InChIKeyNLLMMNYPLXMXNK-KWVJHJQVSA-N
XLogP1.41
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole?
The IUPAC name of (2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole (CID 170940951) is (2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole.
What is the SMILES notation for (2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole?
The canonical SMILES for (2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole is C=C/C=c1\c(=C)cc(/C=C(\C)OC)n1C.
What is the InChIKey of (2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole?
The InChIKey is NLLMMNYPLXMXNK-KWVJHJQVSA-N. The full InChI is InChI=1S/C13H17NO/c1-6-7-13-10(2)8-12(14(13)4)9-11(3)15-5/h6-9H,1-2H2,3-5H3/b11-9+,13-7+.
What are the key properties of (2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole?
(2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole has a molecular weight of 203.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[(E)-2-methoxyprop-1-enyl]-1-methyl-3-methylidene-2-prop-2-enylidenepyrrole is sourced from PubChem (CID 170940951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).