3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione

C10H9NO4S — CID 67842355

IUPAC3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1sccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C10H9NO4S/c1-6(12)8(7(2)13)5-10-9(11(14)15)3-4-16-10/h3-5H,1-2H3
InChIKeyNRKADDIXPAHKQQ-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.22
Rot. Bonds4

About 3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione

3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione (PubChem CID 67842355) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione
PubChem CID67842355
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1sccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C10H9NO4S/c1-6(12)8(7(2)13)5-10-9(11(14)15)3-4-16-10/h3-5H,1-2H3
InChIKeyNRKADDIXPAHKQQ-UHFFFAOYSA-N
XLogP2.22
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
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': 'Michael_acceptor_4', '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

3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
3-nitrothiophen-2-amine
CID 3830768
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
1-(3-nitrothiophen-2-yl)pyrrole
CID 19419281
methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate
CID 2821096
2-ethylsulfinyl-3-nitrothiophene
CID 23273598
N-(2-nitrothiophen-3-yl)acetamide
CID 3044935
methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate
CID 143892120
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(2R)-1-[(3-nitrothiophen-2-yl)amino]propan-2-ol
CID 130639223
[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
CID 66627035

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione?
The IUPAC name of 3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione (CID 67842355) is 3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione is CC(=O)C(=Cc1sccc1[N+](=O)[O-])C(C)=O.
What is the InChIKey of 3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione?
The InChIKey is NRKADDIXPAHKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-6(12)8(7(2)13)5-10-9(11(14)15)3-4-16-10/h3-5H,1-2H3.
What are the key properties of 3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione?
3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione has a molecular weight of 239.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrothiophen-2-yl)methylidene]pentane-2,4-dione is sourced from PubChem (CID 67842355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).