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

C11H13NO2 — CID 143148033

IUPAC5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde
SMILESC=C/C=C\c1[nH]cc(C=O)c1COC
InChIInChI=1S/C11H13NO2/c1-3-4-5-11-10(8-14-2)9(7-13)6-12-11/h3-7,12H,1,8H2,2H3/b5-4-
InChIKeyOXWMANKUXHITOW-PLNGDYQASA-N
MW191.23 g/mol
LogP2.17
Rot. Bonds5

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

5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde (PubChem CID 143148033) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde
PubChem CID143148033
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde
SMILESC=C/C=C\c1[nH]cc(C=O)c1COC
InChIInChI=1S/C11H13NO2/c1-3-4-5-11-10(8-14-2)9(7-13)6-12-11/h3-7,12H,1,8H2,2H3/b5-4-
InChIKeyOXWMANKUXHITOW-PLNGDYQASA-N
XLogP2.17
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde (CID 143148033) is 5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde is C=C/C=C\c1[nH]cc(C=O)c1COC.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde?
The InChIKey is OXWMANKUXHITOW-PLNGDYQASA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-4-5-11-10(8-14-2)9(7-13)6-12-11/h3-7,12H,1,8H2,2H3/b5-4-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde?
5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde has a molecular weight of 191.23 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-4-(methoxymethyl)-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 143148033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).