2-[(1-propylpyrrol-3-yl)methylidene]butanal

C12H17NO — CID 79335761

IUPAC2-[(1-propylpyrrol-3-yl)methylidene]butanal
SMILESCCCn1ccc(C=C(C=O)CC)c1
InChIInChI=1S/C12H17NO/c1-3-6-13-7-5-12(9-13)8-11(4-2)10-14/h5,7-10H,3-4,6H2,1-2H3
InChIKeyXHIIZNPYAOMYDX-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.89
Rot. Bonds5

About 2-[(1-propylpyrrol-3-yl)methylidene]butanal

2-[(1-propylpyrrol-3-yl)methylidene]butanal (PubChem CID 79335761) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-[(1-propylpyrrol-3-yl)methylidene]butanal.

Molecular Properties

Compound Name2-[(1-propylpyrrol-3-yl)methylidene]butanal
PubChem CID79335761
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-[(1-propylpyrrol-3-yl)methylidene]butanal
SMILESCCCn1ccc(C=C(C=O)CC)c1
InChIInChI=1S/C12H17NO/c1-3-6-13-7-5-12(9-13)8-11(4-2)10-14/h5,7-10H,3-4,6H2,1-2H3
InChIKeyXHIIZNPYAOMYDX-UHFFFAOYSA-N
XLogP2.89
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-propylpyrrol-3-yl)methylidene]butanal?
The IUPAC name of 2-[(1-propylpyrrol-3-yl)methylidene]butanal (CID 79335761) is 2-[(1-propylpyrrol-3-yl)methylidene]butanal.
What is the SMILES notation for 2-[(1-propylpyrrol-3-yl)methylidene]butanal?
The canonical SMILES for 2-[(1-propylpyrrol-3-yl)methylidene]butanal is CCCn1ccc(C=C(C=O)CC)c1.
What is the InChIKey of 2-[(1-propylpyrrol-3-yl)methylidene]butanal?
The InChIKey is XHIIZNPYAOMYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-6-13-7-5-12(9-13)8-11(4-2)10-14/h5,7-10H,3-4,6H2,1-2H3.
What are the key properties of 2-[(1-propylpyrrol-3-yl)methylidene]butanal?
2-[(1-propylpyrrol-3-yl)methylidene]butanal has a molecular weight of 191.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propylpyrrol-3-yl)methylidene]butanal is sourced from PubChem (CID 79335761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).