5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane

C11H19N — CID 145474616

IUPAC5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane
SMILESC=C/C=C\C1=C(C)CCN1.CC
InChIInChI=1S/C9H13N.C2H6/c1-3-4-5-9-8(2)6-7-10-9;1-2/h3-5,10H,1,6-7H2,2H3;1-2H3/b5-4-;
InChIKeyOSDFUYZYCRACBT-MKWAYWHRSA-N
MW165.28 g/mol
LogP3.02
Rot. Bonds2

About 5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane

5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane (PubChem CID 145474616) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane
PubChem CID145474616
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane
SMILESC=C/C=C\C1=C(C)CCN1.CC
InChIInChI=1S/C9H13N.C2H6/c1-3-4-5-9-8(2)6-7-10-9;1-2/h3-5,10H,1,6-7H2,2H3;1-2H3/b5-4-;
InChIKeyOSDFUYZYCRACBT-MKWAYWHRSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-4-iodo-2,3-dihydro-1H-pyrazine
CID 147054119
5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydrofuran
CID 89192695
1-buta-1,3-dienyl-2-methylcycloocta-1,5-diene
CID 173320452
ethane;N-(5-ethenyl-2,3-dihydro-1H-pyrrol-4-yl)ethanimine
CID 142623943
3-[(1Z)-buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene
CID 155702976
2,5-bis[(1Z)-buta-1,3-dienyl]-1,3,4-trimethylpyrrole
CID 134478719
5,6-bis(ethenyl)-1,2,3,4-tetrahydropyrazine
CID 143140752
4-[(1Z)-buta-1,3-dienyl]-1,2,3,6-tetrahydropyridine
CID 89245531
4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine
CID 20655803
(5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene
CID 144783390
2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane
CID 145022161
3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane
CID 143060410

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane (CID 145474616) is 5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane is C=C/C=C\C1=C(C)CCN1.CC.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane?
The InChIKey is OSDFUYZYCRACBT-MKWAYWHRSA-N. The full InChI is InChI=1S/C9H13N.C2H6/c1-3-4-5-9-8(2)6-7-10-9;1-2/h3-5,10H,1,6-7H2,2H3;1-2H3/b5-4-;.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane?
5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane has a molecular weight of 165.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane is sourced from PubChem (CID 145474616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).