3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole

C12H15N — CID 134354637

IUPAC3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole
SMILESC=C/C=C(/C)C(=C)c1c[nH]cc1C
InChIInChI=1S/C12H15N/c1-5-6-9(2)11(4)12-8-13-7-10(12)3/h5-8,13H,1,4H2,2-3H3/b9-6-
InChIKeyIMWCBPHBNBTOQF-TWGQIWQCSA-N
MW173.26 g/mol
LogP3.47
Rot. Bonds3

About 3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole

3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole (PubChem CID 134354637) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole.

Molecular Properties

Compound Name3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole
PubChem CID134354637
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole
SMILESC=C/C=C(/C)C(=C)c1c[nH]cc1C
InChIInChI=1S/C12H15N/c1-5-6-9(2)11(4)12-8-13-7-10(12)3/h5-8,13H,1,4H2,2-3H3/b9-6-
InChIKeyIMWCBPHBNBTOQF-TWGQIWQCSA-N
XLogP3.47
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole?
The IUPAC name of 3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole (CID 134354637) is 3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole.
What is the SMILES notation for 3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole?
The canonical SMILES for 3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole is C=C/C=C(/C)C(=C)c1c[nH]cc1C.
What is the InChIKey of 3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole?
The InChIKey is IMWCBPHBNBTOQF-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H15N/c1-5-6-9(2)11(4)12-8-13-7-10(12)3/h5-8,13H,1,4H2,2-3H3/b9-6-.
What are the key properties of 3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole?
3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole has a molecular weight of 173.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1H-pyrrole is sourced from PubChem (CID 134354637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).