2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole

C13H17N — CID 154929979

IUPAC2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole
SMILESC=C/C=C(\c1cc[nH]c1C=C)C(C)C
InChIInChI=1S/C13H17N/c1-5-7-11(10(3)4)12-8-9-14-13(12)6-2/h5-10,14H,1-2H2,3-4H3/b11-7-
InChIKeyKOEJQSBVKSHNNX-XFFZJAGNSA-N
MW187.29 g/mol
LogP3.88
Rot. Bonds4

About 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole

2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole (PubChem CID 154929979) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole.

Molecular Properties

Compound Name2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole
PubChem CID154929979
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole
SMILESC=C/C=C(\c1cc[nH]c1C=C)C(C)C
InChIInChI=1S/C13H17N/c1-5-7-11(10(3)4)12-8-9-14-13(12)6-2/h5-10,14H,1-2H2,3-4H3/b11-7-
InChIKeyKOEJQSBVKSHNNX-XFFZJAGNSA-N
XLogP3.88
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole?
The IUPAC name of 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole (CID 154929979) is 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole.
What is the SMILES notation for 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole?
The canonical SMILES for 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole is C=C/C=C(\c1cc[nH]c1C=C)C(C)C.
What is the InChIKey of 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole?
The InChIKey is KOEJQSBVKSHNNX-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H17N/c1-5-7-11(10(3)4)12-8-9-14-13(12)6-2/h5-10,14H,1-2H2,3-4H3/b11-7-.
What are the key properties of 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole?
2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole has a molecular weight of 187.29 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrrole is sourced from PubChem (CID 154929979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).