2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid

C9H7N3O4S — CID 55021351

IUPAC2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(Sc1ncc([N+](=O)[O-])cc1C#N)C(=O)O
InChIInChI=1S/C9H7N3O4S/c1-5(9(13)14)17-8-6(3-10)2-7(4-11-8)12(15)16/h2,4-5H,1H3,(H,13,14)
InChIKeySHMHTHWJQHAVJF-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.43
Rot. Bonds4

About 2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid

2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 55021351) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID55021351
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC Name2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(Sc1ncc([N+](=O)[O-])cc1C#N)C(=O)O
InChIInChI=1S/C9H7N3O4S/c1-5(9(13)14)17-8-6(3-10)2-7(4-11-8)12(15)16/h2,4-5H,1H3,(H,13,14)
InChIKeySHMHTHWJQHAVJF-UHFFFAOYSA-N
XLogP1.43
TPSA117.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 115659083
2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 66113166
2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 62335404
1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
CID 63124058
2-(4-hydroxypentylamino)-5-nitropyridine-3-carbonitrile
CID 107269311
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid
CID 43450803
2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 90418242
2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 63228520
2-aminooxy-5-nitropyridine-3-carbonitrile
CID 79427693

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid (CID 55021351) is 2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid is CC(Sc1ncc([N+](=O)[O-])cc1C#N)C(=O)O.
What is the InChIKey of 2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is SHMHTHWJQHAVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c1-5(9(13)14)17-8-6(3-10)2-7(4-11-8)12(15)16/h2,4-5H,1H3,(H,13,14).
What are the key properties of 2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 253.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 55021351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).