2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole

C11H15N — CID 138569673

IUPAC2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole
SMILESC=C(C)/C(C)=C\c1[nH]ccc1C
InChIInChI=1S/C11H15N/c1-8(2)10(4)7-11-9(3)5-6-12-11/h5-7,12H,1H2,2-4H3/b10-7-
InChIKeyQPHRCACMGKUUNT-YFHOEESVSA-N
MW161.25 g/mol
LogP3.30
Rot. Bonds2

About 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole

2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole (PubChem CID 138569673) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole.

Molecular Properties

Compound Name2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole
PubChem CID138569673
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole
SMILESC=C(C)/C(C)=C\c1[nH]ccc1C
InChIInChI=1S/C11H15N/c1-8(2)10(4)7-11-9(3)5-6-12-11/h5-7,12H,1H2,2-4H3/b10-7-
InChIKeyQPHRCACMGKUUNT-YFHOEESVSA-N
XLogP3.30
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.30
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 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole?
The IUPAC name of 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole (CID 138569673) is 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole.
What is the SMILES notation for 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole?
The canonical SMILES for 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole is C=C(C)/C(C)=C\c1[nH]ccc1C.
What is the InChIKey of 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole?
The InChIKey is QPHRCACMGKUUNT-YFHOEESVSA-N. The full InChI is InChI=1S/C11H15N/c1-8(2)10(4)7-11-9(3)5-6-12-11/h5-7,12H,1H2,2-4H3/b10-7-.
What are the key properties of 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole?
2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole has a molecular weight of 161.25 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-3-methyl-1H-pyrrole is sourced from PubChem (CID 138569673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).