2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid

C11H6N2O6S2 — CID 175528457

IUPAC2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid
SMILESC=Nc1sc(-c2ccc([N+](=O)[O-])s2)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C11H6N2O6S2/c1-12-9-7(11(16)17)6(10(14)15)8(21-9)4-2-3-5(20-4)13(18)19/h2-3H,1H2,(H,14,15)(H,16,17)
InChIKeyICJOTBAZFSWJQJ-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.11
Rot. Bonds5

About 2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid

2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid (PubChem CID 175528457) has the molecular formula C11H6N2O6S2 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid
PubChem CID175528457
Molecular FormulaC11H6N2O6S2
Molecular Weight326.31 g/mol
Exact Mass325.97
IUPAC Name2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid
SMILESC=Nc1sc(-c2ccc([N+](=O)[O-])s2)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C11H6N2O6S2/c1-12-9-7(11(16)17)6(10(14)15)8(21-9)4-2-3-5(20-4)13(18)19/h2-3H,1H2,(H,14,15)(H,16,17)
InChIKeyICJOTBAZFSWJQJ-UHFFFAOYSA-N
XLogP3.11
TPSA130.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

2,5-bis(5-nitrothiophen-2-yl)thiophene
CID 11046018
2-[(E)-1,2-difluoro-2-(5-nitrothiophen-2-yl)ethenyl]-5-nitrothiophene
CID 10615473
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
3-[2-[2,5-bis(5-nitrothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-nitrothiophen-2-yl)thiophene
CID 89484041
2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
CID 84748689
2-(4-methylsulfanylphenyl)-5-nitrothiophene
CID 170871521
2-fluoro-6-nitrobenzoic acid
CID 603758
CID 70569621
CID 70569621
2-chloro-6-nitrobenzoic acid
CID 170923318
2-[2-(5-nitrothiophen-2-yl)phenyl]ethanol
CID 19069460
2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid
CID 107342029

Frequently Asked Questions

What is the IUPAC name of 2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid?
The IUPAC name of 2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid (CID 175528457) is 2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid.
What is the SMILES notation for 2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid?
The canonical SMILES for 2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid is C=Nc1sc(-c2ccc([N+](=O)[O-])s2)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid?
The InChIKey is ICJOTBAZFSWJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O6S2/c1-12-9-7(11(16)17)6(10(14)15)8(21-9)4-2-3-5(20-4)13(18)19/h2-3H,1H2,(H,14,15)(H,16,17).
What are the key properties of 2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid?
2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylideneamino)-5-(5-nitrothiophen-2-yl)thiophene-3,4-dicarboxylic acid is sourced from PubChem (CID 175528457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).