3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole

C10H15N — CID 101409054

IUPAC3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole
SMILESC/C=C/C=C/C1=NCC(C)C1
InChIInChI=1S/C10H15N/c1-3-4-5-6-10-7-9(2)8-11-10/h3-6,9H,7-8H2,1-2H3/b4-3+,6-5+
InChIKeyXBXQLPOQBBRAHQ-VNKDHWASSA-N
MW149.24 g/mol
LogP2.60
Rot. Bonds2

About 3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole

3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole (PubChem CID 101409054) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole
PubChem CID101409054
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole
SMILESC/C=C/C=C/C1=NCC(C)C1
InChIInChI=1S/C10H15N/c1-3-4-5-6-10-7-9(2)8-11-10/h3-6,9H,7-8H2,1-2H3/b4-3+,6-5+
InChIKeyXBXQLPOQBBRAHQ-VNKDHWASSA-N
XLogP2.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.60
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 3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole (CID 101409054) is 3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole is C/C=C/C=C/C1=NCC(C)C1.
What is the InChIKey of 3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is XBXQLPOQBBRAHQ-VNKDHWASSA-N. The full InChI is InChI=1S/C10H15N/c1-3-4-5-6-10-7-9(2)8-11-10/h3-6,9H,7-8H2,1-2H3/b4-3+,6-5+.
What are the key properties of 3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole?
3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 149.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 101409054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).