6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid

C8H11BrN2O4S — CID 88778195

IUPAC6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1(NC(=O)CBr)C=CC=CC1S(=O)(=O)O
InChIInChI=1S/C8H11BrN2O4S/c9-5-7(12)11-8(10)4-2-1-3-6(8)16(13,14)15/h1-4,6H,5,10H2,(H,11,12)(H,13,14,15)
InChIKeyNGSJHBWCBDKLMB-UHFFFAOYSA-N
MW311.16 g/mol
LogP-0.47
Rot. Bonds3

About 6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid

6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 88778195) has the molecular formula C8H11BrN2O4S and a molecular weight of 311.16 g/mol. Its IUPAC name is 6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID88778195
Molecular FormulaC8H11BrN2O4S
Molecular Weight311.16 g/mol
Exact Mass309.96
IUPAC Name6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1(NC(=O)CBr)C=CC=CC1S(=O)(=O)O
InChIInChI=1S/C8H11BrN2O4S/c9-5-7(12)11-8(10)4-2-1-3-6(8)16(13,14)15/h1-4,6H,5,10H2,(H,11,12)(H,13,14,15)
InChIKeyNGSJHBWCBDKLMB-UHFFFAOYSA-N
XLogP-0.47
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid (CID 88778195) is 6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid is NC1(NC(=O)CBr)C=CC=CC1S(=O)(=O)O.
What is the InChIKey of 6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is NGSJHBWCBDKLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O4S/c9-5-7(12)11-8(10)4-2-1-3-6(8)16(13,14)15/h1-4,6H,5,10H2,(H,11,12)(H,13,14,15).
What are the key properties of 6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid?
6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 311.16 g/mol, XLogP of -0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88778195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).