4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde

C10H11NO — CID 155123004

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde
SMILESC=C/C=C\c1c(C=O)c[nH]c1C
InChIInChI=1S/C10H11NO/c1-3-4-5-10-8(2)11-6-9(10)7-12/h3-7,11H,1H2,2H3/b5-4-
InChIKeyLINCENCGNIBIQN-PLNGDYQASA-N
MW161.20 g/mol
LogP2.33
Rot. Bonds3

About 4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde

4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde (PubChem CID 155123004) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde
PubChem CID155123004
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde
SMILESC=C/C=C\c1c(C=O)c[nH]c1C
InChIInChI=1S/C10H11NO/c1-3-4-5-10-8(2)11-6-9(10)7-12/h3-7,11H,1H2,2H3/b5-4-
InChIKeyLINCENCGNIBIQN-PLNGDYQASA-N
XLogP2.33
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde (CID 155123004) is 4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde is C=C/C=C\c1c(C=O)c[nH]c1C.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde?
The InChIKey is LINCENCGNIBIQN-PLNGDYQASA-N. The full InChI is InChI=1S/C10H11NO/c1-3-4-5-10-8(2)11-6-9(10)7-12/h3-7,11H,1H2,2H3/b5-4-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde?
4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde has a molecular weight of 161.20 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 155123004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).