3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid

C12H13NO6S — CID 66114584

IUPAC3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C12H13NO6S/c1-7(4-12(14)15)20-11-6-10-9(18-2-3-19-10)5-8(11)13(16)17/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyLTGDFNKJCHYFGQ-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.32
Rot. Bonds5

About 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid

3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid (PubChem CID 66114584) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid
PubChem CID66114584
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C12H13NO6S/c1-7(4-12(14)15)20-11-6-10-9(18-2-3-19-10)5-8(11)13(16)17/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyLTGDFNKJCHYFGQ-UHFFFAOYSA-N
XLogP2.32
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.32
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

3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol
CID 66137231
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
CID 66115704
2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol
CID 43384942
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10507791
3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid
CID 114048053
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid
CID 62638848
3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
CID 106536832
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
CID 80537941
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834

Frequently Asked Questions

What is the IUPAC name of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid (CID 66114584) is 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid?
The InChIKey is LTGDFNKJCHYFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S/c1-7(4-12(14)15)20-11-6-10-9(18-2-3-19-10)5-8(11)13(16)17/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid?
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid has a molecular weight of 299.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 66114584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).