4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde

C8H7NO — CID 45079201

IUPAC4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde
SMILESCC#Cc1c[nH]c(C=O)c1
InChIInChI=1S/C8H7NO/c1-2-3-7-4-8(6-10)9-5-7/h4-6,9H,1H3
InChIKeyCGESGUFTJMTQFN-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.20
Rot. Bonds1

About 4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde

4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde (PubChem CID 45079201) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde
PubChem CID45079201
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde
SMILESCC#Cc1c[nH]c(C=O)c1
InChIInChI=1S/C8H7NO/c1-2-3-7-4-8(6-10)9-5-7/h4-6,9H,1H3
InChIKeyCGESGUFTJMTQFN-UHFFFAOYSA-N
XLogP1.20
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde (CID 45079201) is 4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde is CC#Cc1c[nH]c(C=O)c1.
What is the InChIKey of 4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is CGESGUFTJMTQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-2-3-7-4-8(6-10)9-5-7/h4-6,9H,1H3.
What are the key properties of 4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde?
4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 133.15 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-ynyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 45079201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).