3-(5-bromothiophen-2-yl)-5-iminopentanal

C9H10BrNOS — CID 174528333

IUPAC3-(5-bromothiophen-2-yl)-5-iminopentanal
SMILES[H]/N=C/CC(CC=O)c1ccc(Br)s1
InChIInChI=1S/C9H10BrNOS/c10-9-2-1-8(13-9)7(3-5-11)4-6-12/h1-2,5-7,11H,3-4H2/b11-5+
InChIKeyWWGUWHGLNWLDAP-VZUCSPMQSA-N
MW260.16 g/mol
LogP3.22
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-5-iminopentanal

3-(5-bromothiophen-2-yl)-5-iminopentanal (PubChem CID 174528333) has the molecular formula C9H10BrNOS and a molecular weight of 260.16 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-5-iminopentanal.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-5-iminopentanal
PubChem CID174528333
Molecular FormulaC9H10BrNOS
Molecular Weight260.16 g/mol
Exact Mass258.97
IUPAC Name3-(5-bromothiophen-2-yl)-5-iminopentanal
SMILES[H]/N=C/CC(CC=O)c1ccc(Br)s1
InChIInChI=1S/C9H10BrNOS/c10-9-2-1-8(13-9)7(3-5-11)4-6-12/h1-2,5-7,11H,3-4H2/b11-5+
InChIKeyWWGUWHGLNWLDAP-VZUCSPMQSA-N
XLogP3.22
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-5-iminopentanal?
The IUPAC name of 3-(5-bromothiophen-2-yl)-5-iminopentanal (CID 174528333) is 3-(5-bromothiophen-2-yl)-5-iminopentanal.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-5-iminopentanal?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-5-iminopentanal is [H]/N=C/CC(CC=O)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-5-iminopentanal?
The InChIKey is WWGUWHGLNWLDAP-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H10BrNOS/c10-9-2-1-8(13-9)7(3-5-11)4-6-12/h1-2,5-7,11H,3-4H2/b11-5+.
What are the key properties of 3-(5-bromothiophen-2-yl)-5-iminopentanal?
3-(5-bromothiophen-2-yl)-5-iminopentanal has a molecular weight of 260.16 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-5-iminopentanal is sourced from PubChem (CID 174528333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).