ethane;1-methylpyrrole-3-carbaldehyde

C8H13NO — CID 159353582

IUPACethane;1-methylpyrrole-3-carbaldehyde
SMILESCC.Cn1ccc(C=O)c1
InChIInChI=1S/C6H7NO.C2H6/c1-7-3-2-6(4-7)5-8;1-2/h2-5H,1H3;1-2H3
InChIKeyLHQDJNQMHLDYBZ-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.86
Rot. Bonds1

About ethane;1-methylpyrrole-3-carbaldehyde

ethane;1-methylpyrrole-3-carbaldehyde (PubChem CID 159353582) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is ethane;1-methylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Nameethane;1-methylpyrrole-3-carbaldehyde
PubChem CID159353582
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Nameethane;1-methylpyrrole-3-carbaldehyde
SMILESCC.Cn1ccc(C=O)c1
InChIInChI=1S/C6H7NO.C2H6/c1-7-3-2-6(4-7)5-8;1-2/h2-5H,1H3;1-2H3
InChIKeyLHQDJNQMHLDYBZ-UHFFFAOYSA-N
XLogP1.86
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylpyrrole-3-carbaldehyde?
The IUPAC name of ethane;1-methylpyrrole-3-carbaldehyde (CID 159353582) is ethane;1-methylpyrrole-3-carbaldehyde.
What is the SMILES notation for ethane;1-methylpyrrole-3-carbaldehyde?
The canonical SMILES for ethane;1-methylpyrrole-3-carbaldehyde is CC.Cn1ccc(C=O)c1.
What is the InChIKey of ethane;1-methylpyrrole-3-carbaldehyde?
The InChIKey is LHQDJNQMHLDYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO.C2H6/c1-7-3-2-6(4-7)5-8;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;1-methylpyrrole-3-carbaldehyde?
ethane;1-methylpyrrole-3-carbaldehyde has a molecular weight of 139.20 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylpyrrole-3-carbaldehyde is sourced from PubChem (CID 159353582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).