2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid

C8H7NO6S — CID 170895363

IUPAC2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C8H7NO6S/c10-7(11)5(8(12)13)1-4-2-6(9(14)15)16-3-4/h2-3,5H,1H2,(H,10,11)(H,12,13)
InChIKeyXGXIFYBFSVSXLT-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.98
Rot. Bonds5

About 2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid

2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid (PubChem CID 170895363) has the molecular formula C8H7NO6S and a molecular weight of 245.21 g/mol. Its IUPAC name is 2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid
PubChem CID170895363
Molecular FormulaC8H7NO6S
Molecular Weight245.21 g/mol
Exact Mass245.00
IUPAC Name2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C8H7NO6S/c10-7(11)5(8(12)13)1-4-2-6(9(14)15)16-3-4/h2-3,5H,1H2,(H,10,11)(H,12,13)
InChIKeyXGXIFYBFSVSXLT-UHFFFAOYSA-N
XLogP0.98
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-nitrothiophen-3-yl)acetic acid
CID 58913445
(5-nitrothiophen-3-yl)methanamine
CID 60749253
(5-nitrothiophen-3-yl)methanesulfonamide
CID 62083503
3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
(E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid
CID 12666429
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
5-nitrothiophene-3-carboxylate
CID 6975462
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
CID 115599090
2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606318
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid (CID 170895363) is 2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid is O=C(O)C(Cc1csc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid?
The InChIKey is XGXIFYBFSVSXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6S/c10-7(11)5(8(12)13)1-4-2-6(9(14)15)16-3-4/h2-3,5H,1H2,(H,10,11)(H,12,13).
What are the key properties of 2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid?
2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid has a molecular weight of 245.21 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid is sourced from PubChem (CID 170895363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).