4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid

C8H8N2O4S — CID 164644289

IUPAC4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCC2)c([N+](=O)[O-])s1
InChIInChI=1S/C8H8N2O4S/c11-8(12)6-4-5(9-2-1-3-9)7(15-6)10(13)14/h4H,1-3H2,(H,11,12)
InChIKeyCGJYRTUPWNLLKI-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.56
Rot. Bonds3

About 4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid

4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid (PubChem CID 164644289) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid
PubChem CID164644289
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Name4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCC2)c([N+](=O)[O-])s1
InChIInChI=1S/C8H8N2O4S/c11-8(12)6-4-5(9-2-1-3-9)7(15-6)10(13)14/h4H,1-3H2,(H,11,12)
InChIKeyCGJYRTUPWNLLKI-UHFFFAOYSA-N
XLogP1.56
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 154929721
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
CID 131866422
CID 131866422
carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid
CID 18622020
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid
CID 71194328
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
1-(2-isocyano-5-nitrophenyl)pyrrolidine
CID 176760678

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid?
The IUPAC name of 4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid (CID 164644289) is 4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid.
What is the SMILES notation for 4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid?
The canonical SMILES for 4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid is O=C(O)c1cc(N2CCC2)c([N+](=O)[O-])s1.
What is the InChIKey of 4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid?
The InChIKey is CGJYRTUPWNLLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S/c11-8(12)6-4-5(9-2-1-3-9)7(15-6)10(13)14/h4H,1-3H2,(H,11,12).
What are the key properties of 4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid?
4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid has a molecular weight of 228.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid is sourced from PubChem (CID 164644289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).