5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid

C9H7NO5S — CID 70084637

IUPAC5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid
SMILESO=C(O)CC(=O)C=Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H7NO5S/c11-6(5-9(12)13)1-2-7-3-4-8(16-7)10(14)15/h1-4H,5H2,(H,12,13)
InChIKeyUHVYBZGYZCKELS-UHFFFAOYSA-N
MW241.22 g/mol
LogP1.71
Rot. Bonds5

About 5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid

5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid (PubChem CID 70084637) has the molecular formula C9H7NO5S and a molecular weight of 241.22 g/mol. Its IUPAC name is 5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid
PubChem CID70084637
Molecular FormulaC9H7NO5S
Molecular Weight241.22 g/mol
Exact Mass241.00
IUPAC Name5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid
SMILESO=C(O)CC(=O)C=Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H7NO5S/c11-6(5-9(12)13)1-2-7-3-4-8(16-7)10(14)15/h1-4H,5H2,(H,12,13)
InChIKeyUHVYBZGYZCKELS-UHFFFAOYSA-N
XLogP1.71
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(E)-3-(5-nitrothiophen-2-yl)-N-piperidin-4-ylprop-2-enamide
CID 127217570
(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6011141
2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide
CID 166396869
(E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 127028695
(E)-N-(3-bromophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6018482
N-methoxy-2-(5-nitrothiophen-2-yl)ethenamine
CID 57045037
1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 4109762
1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine
CID 11338346
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4134984
N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4152781

Frequently Asked Questions

What is the IUPAC name of 5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid?
The IUPAC name of 5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid (CID 70084637) is 5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid.
What is the SMILES notation for 5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid?
The canonical SMILES for 5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid is O=C(O)CC(=O)C=Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid?
The InChIKey is UHVYBZGYZCKELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5S/c11-6(5-9(12)13)1-2-7-3-4-8(16-7)10(14)15/h1-4H,5H2,(H,12,13).
What are the key properties of 5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid?
5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid has a molecular weight of 241.22 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 70084637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).