(5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole

C14H17N — CID 174312838

IUPAC(5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole
SMILESC=C/C=C\c1c(C)n(C)/c(=C/C=C)c1=C
InChIInChI=1S/C14H17N/c1-6-8-10-13-11(3)14(9-7-2)15(5)12(13)4/h6-10H,1-3H2,4-5H3/b10-8-,14-9+
InChIKeyZITNSHDGPLRMIF-YYTLBARXSA-N
MW199.30 g/mol
LogP1.91
Rot. Bonds3

About (5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole

(5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole (PubChem CID 174312838) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is (5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole.

Molecular Properties

Compound Name(5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole
PubChem CID174312838
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name(5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole
SMILESC=C/C=C\c1c(C)n(C)/c(=C/C=C)c1=C
InChIInChI=1S/C14H17N/c1-6-8-10-13-11(3)14(9-7-2)15(5)12(13)4/h6-10H,1-3H2,4-5H3/b10-8-,14-9+
InChIKeyZITNSHDGPLRMIF-YYTLBARXSA-N
XLogP1.91
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole?
The IUPAC name of (5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole (CID 174312838) is (5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole.
What is the SMILES notation for (5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole?
The canonical SMILES for (5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole is C=C/C=C\c1c(C)n(C)/c(=C/C=C)c1=C.
What is the InChIKey of (5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole?
The InChIKey is ZITNSHDGPLRMIF-YYTLBARXSA-N. The full InChI is InChI=1S/C14H17N/c1-6-8-10-13-11(3)14(9-7-2)15(5)12(13)4/h6-10H,1-3H2,4-5H3/b10-8-,14-9+.
What are the key properties of (5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole?
(5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole has a molecular weight of 199.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole is sourced from PubChem (CID 174312838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).