3-(3-iodothiophen-2-yl)-3-oxopropanenitrile

C7H4INOS — CID 130576825

IUPAC3-(3-iodothiophen-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1sccc1I
InChIInChI=1S/C7H4INOS/c8-5-2-4-11-7(5)6(10)1-3-9/h2,4H,1H2
InChIKeyFAQNUBKSEMLQLD-UHFFFAOYSA-N
MW277.09 g/mol
LogP2.45
Rot. Bonds2

About 3-(3-iodothiophen-2-yl)-3-oxopropanenitrile

3-(3-iodothiophen-2-yl)-3-oxopropanenitrile (PubChem CID 130576825) has the molecular formula C7H4INOS and a molecular weight of 277.09 g/mol. Its IUPAC name is 3-(3-iodothiophen-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-iodothiophen-2-yl)-3-oxopropanenitrile
PubChem CID130576825
Molecular FormulaC7H4INOS
Molecular Weight277.09 g/mol
Exact Mass276.91
IUPAC Name3-(3-iodothiophen-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1sccc1I
InChIInChI=1S/C7H4INOS/c8-5-2-4-11-7(5)6(10)1-3-9/h2,4H,1H2
InChIKeyFAQNUBKSEMLQLD-UHFFFAOYSA-N
XLogP2.45
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-iodothiophene-2-carboxamide
CID 130576418
CID 88763605
CID 88763605
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
CID 90371019
1-(3-chlorothiophen-2-yl)pent-3-yn-1-one
CID 114964884
[(3-iodothiophene-2-carbonyl)amino]thiourea
CID 130576836
methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate
CID 90146283
[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate
CID 18526226
3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile
CID 82414227
(3-iodothiophen-2-yl)-(4-methylidenepiperidin-1-yl)methanone
CID 130765889
3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile
CID 62052324
3-iodo-N-(4-methylthiophen-3-yl)thiophene-2-carboxamide
CID 130992683

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodothiophen-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-iodothiophen-2-yl)-3-oxopropanenitrile (CID 130576825) is 3-(3-iodothiophen-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-iodothiophen-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-iodothiophen-2-yl)-3-oxopropanenitrile is N#CCC(=O)c1sccc1I.
What is the InChIKey of 3-(3-iodothiophen-2-yl)-3-oxopropanenitrile?
The InChIKey is FAQNUBKSEMLQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INOS/c8-5-2-4-11-7(5)6(10)1-3-9/h2,4H,1H2.
What are the key properties of 3-(3-iodothiophen-2-yl)-3-oxopropanenitrile?
3-(3-iodothiophen-2-yl)-3-oxopropanenitrile has a molecular weight of 277.09 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodothiophen-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 130576825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).