3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid

C8H12N2O4S — CID 140510937

IUPAC3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid
SMILESCC(=O)NC1=CC(N)(S(=O)(=O)O)CC=C1
InChIInChI=1S/C8H12N2O4S/c1-6(11)10-7-3-2-4-8(9,5-7)15(12,13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyCZJQONIXWBKRJP-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.49
Rot. Bonds2

About 3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid

3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 140510937) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID140510937
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid
SMILESCC(=O)NC1=CC(N)(S(=O)(=O)O)CC=C1
InChIInChI=1S/C8H12N2O4S/c1-6(11)10-7-3-2-4-8(9,5-7)15(12,13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyCZJQONIXWBKRJP-UHFFFAOYSA-N
XLogP-0.49
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine
CID 66649637
N-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)acetamide
CID 155672748
3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 175868560
magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate
CID 174588411
3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
CID 144981896
N-cyclohepta-1,4,6-trien-1-ylacetamide
CID 142183927
N-(3-acetyl-1-methylcyclohexa-2,4-dien-1-yl)acetamide
CID 143254316
1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 88661137
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid
CID 140522008
N-(1,2-dihydropyridin-4-yl)acetamide
CID 121306850
N-(4,6-diamino-1,3,5-triazin-2-yl)acetamide;sulfuric acid
CID 174450453

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid (CID 140510937) is 3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid is CC(=O)NC1=CC(N)(S(=O)(=O)O)CC=C1.
What is the InChIKey of 3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is CZJQONIXWBKRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-6(11)10-7-3-2-4-8(9,5-7)15(12,13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid?
3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 232.26 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-1-aminocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 140510937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).