4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium

C6H4N3O4S+ — CID 22177507

IUPAC4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium
SMILESN#[N+]C1=CC=C([N+](=O)[O-])CC1=S(=O)=O
InChIInChI=1S/C6H4N3O4S/c7-8-5-2-1-4(9(10)11)3-6(5)14(12)13/h1-2H,3H2/q+1
InChIKeyCPGJZKYNVDNEPB-UHFFFAOYSA-N
MW214.18 g/mol
LogP0.34
Rot. Bonds1

About 4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium

4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium (PubChem CID 22177507) has the molecular formula C6H4N3O4S+ and a molecular weight of 214.18 g/mol. Its IUPAC name is 4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium.

Molecular Properties

Compound Name4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium
PubChem CID22177507
Molecular FormulaC6H4N3O4S+
Molecular Weight214.18 g/mol
Exact Mass213.99
IUPAC Name4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium
SMILESN#[N+]C1=CC=C([N+](=O)[O-])CC1=S(=O)=O
InChIInChI=1S/C6H4N3O4S/c7-8-5-2-1-4(9(10)11)3-6(5)14(12)13/h1-2H,3H2/q+1
InChIKeyCPGJZKYNVDNEPB-UHFFFAOYSA-N
XLogP0.34
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', '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'}

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Related Compounds

N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine
CID 118311568
4-nitrocyclohexa-1,3-diene-1-carbaldehyde
CID 89278893
(4-nitrocyclohexa-1,3-dien-1-yl)methanol
CID 171521751
6-methoxy-3-nitro-2H-pyridin-1-amine
CID 150073959
methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde
CID 158468710
1-nitro-5-propylidenecyclohexa-1,3-diene
CID 142637545
ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
CID 143037585
1,2-dimethyl-4-nitrocyclohexa-1,4-diene
CID 11378611
5-fluoro-3-nitro-2H-pyrrole
CID 174653534
1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623762
N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine
CID 59350882
10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine
CID 152820385

Frequently Asked Questions

What is the IUPAC name of 4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium?
The IUPAC name of 4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium (CID 22177507) is 4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium.
What is the SMILES notation for 4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium?
The canonical SMILES for 4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium is N#[N+]C1=CC=C([N+](=O)[O-])CC1=S(=O)=O.
What is the InChIKey of 4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium?
The InChIKey is CPGJZKYNVDNEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N3O4S/c7-8-5-2-1-4(9(10)11)3-6(5)14(12)13/h1-2H,3H2/q+1.
What are the key properties of 4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium?
4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium has a molecular weight of 214.18 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium is sourced from PubChem (CID 22177507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).