(1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid

C7H5ClN2O6S — CID 97304050

IUPAC(1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=C[C@H](C(=O)O)C(=S(=O)=O)C([N+](=O)[O-])=C1Cl
InChIInChI=1S/C7H5ClN2O6S/c8-4-3(9)1-2(7(11)12)6(17(15)16)5(4)10(13)14/h1-2H,9H2,(H,11,12)/t2-/m0/s1
InChIKeyGBQOGOGKLFWAFM-REOHCLBHSA-N
MW280.65 g/mol
LogP-0.68
Rot. Bonds2

About (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid

(1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 97304050) has the molecular formula C7H5ClN2O6S and a molecular weight of 280.65 g/mol. Its IUPAC name is (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID97304050
Molecular FormulaC7H5ClN2O6S
Molecular Weight280.65 g/mol
Exact Mass279.96
IUPAC Name(1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=C[C@H](C(=O)O)C(=S(=O)=O)C([N+](=O)[O-])=C1Cl
InChIInChI=1S/C7H5ClN2O6S/c8-4-3(9)1-2(7(11)12)6(17(15)16)5(4)10(13)14/h1-2H,9H2,(H,11,12)/t2-/m0/s1
InChIKeyGBQOGOGKLFWAFM-REOHCLBHSA-N
XLogP-0.68
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.65
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid (CID 97304050) is (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid is NC1=C[C@H](C(=O)O)C(=S(=O)=O)C([N+](=O)[O-])=C1Cl.
What is the InChIKey of (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is GBQOGOGKLFWAFM-REOHCLBHSA-N. The full InChI is InChI=1S/C7H5ClN2O6S/c8-4-3(9)1-2(7(11)12)6(17(15)16)5(4)10(13)14/h1-2H,9H2,(H,11,12)/t2-/m0/s1.
What are the key properties of (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
(1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 280.65 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 97304050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).