5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid

C12H9N3O4S — CID 4732645

IUPAC5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H9N3O4S/c16-12(17)11-6-5-10(20-11)7-13-14-8-1-3-9(4-2-8)15(18)19/h1-7,14H,(H,16,17)
InChIKeyKUGPLSVMYZUJIM-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.80
Rot. Bonds5

About 5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid

5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid (PubChem CID 4732645) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid
PubChem CID4732645
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H9N3O4S/c16-12(17)11-6-5-10(20-11)7-13-14-8-1-3-9(4-2-8)15(18)19/h1-7,14H,(H,16,17)
InChIKeyKUGPLSVMYZUJIM-UHFFFAOYSA-N
XLogP2.80
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2E)-2-[(4-nitrophenyl)hydrazinylidene]acetic acid
CID 11816613
2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 13082265
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 7329457
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
(1E)-1-[(4-nitrophenyl)hydrazinylidene]pentane-2,4-dione
CID 141451524
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline
CID 10935697
(E)-2,3-dichloro-4-[(4-nitrophenyl)hydrazinylidene]but-2-enoic acid
CID 2774696
N-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-3-nitroaniline
CID 6282814
[4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 3560230

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid (CID 4732645) is 5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid?
The InChIKey is KUGPLSVMYZUJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c16-12(17)11-6-5-10(20-11)7-13-14-8-1-3-9(4-2-8)15(18)19/h1-7,14H,(H,16,17).
What are the key properties of 5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid?
5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 4732645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).