1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid

C6H7NO11S3 — CID 170560989

IUPAC1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid
SMILESO=[N+]([O-])C1(S(=O)(=O)O)C=CC(S(=O)(=O)O)=CC1S(=O)(=O)O
InChIInChI=1S/C6H7NO11S3/c8-7(9)6(21(16,17)18)2-1-4(19(10,11)12)3-5(6)20(13,14)15/h1-3,5H,(H,10,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyHMIZJEGZVVDPGO-UHFFFAOYSA-N
MW365.32 g/mol
LogP-1.55
Rot. Bonds4

About 1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid

1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid (PubChem CID 170560989) has the molecular formula C6H7NO11S3 and a molecular weight of 365.32 g/mol. Its IUPAC name is 1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid.

Molecular Properties

Compound Name1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid
PubChem CID170560989
Molecular FormulaC6H7NO11S3
Molecular Weight365.32 g/mol
Exact Mass364.92
IUPAC Name1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid
SMILESO=[N+]([O-])C1(S(=O)(=O)O)C=CC(S(=O)(=O)O)=CC1S(=O)(=O)O
InChIInChI=1S/C6H7NO11S3/c8-7(9)6(21(16,17)18)2-1-4(19(10,11)12)3-5(6)20(13,14)15/h1-3,5H,(H,10,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyHMIZJEGZVVDPGO-UHFFFAOYSA-N
XLogP-1.55
TPSA206.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid?
The IUPAC name of 1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid (CID 170560989) is 1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid.
What is the SMILES notation for 1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid?
The canonical SMILES for 1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid is O=[N+]([O-])C1(S(=O)(=O)O)C=CC(S(=O)(=O)O)=CC1S(=O)(=O)O.
What is the InChIKey of 1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid?
The InChIKey is HMIZJEGZVVDPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO11S3/c8-7(9)6(21(16,17)18)2-1-4(19(10,11)12)3-5(6)20(13,14)15/h1-3,5H,(H,10,11,12)(H,13,14,15)(H,16,17,18).
What are the key properties of 1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid?
1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid has a molecular weight of 365.32 g/mol, XLogP of -1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid is sourced from PubChem (CID 170560989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).