6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one

C7H6N2O5 — CID 10465353

IUPAC6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one
SMILESCC1([15N+](=O)[O-])C=C([N+](=O)[O-])C=CC1=O
InChIInChI=1S/C7H6N2O5/c1-7(9(13)14)4-5(8(11)12)2-3-6(7)10/h2-4H,1H3/i9+1
InChIKeyRFCFVQUJZILIOM-QBZHADDCSA-N
MW199.13 g/mol
LogP0.32
Rot. Bonds2

About 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one

6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one (PubChem CID 10465353) has the molecular formula C7H6N2O5 and a molecular weight of 199.13 g/mol. Its IUPAC name is 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one
PubChem CID10465353
Molecular FormulaC7H6N2O5
Molecular Weight199.13 g/mol
Exact Mass199.02
IUPAC Name6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one
SMILESCC1([15N+](=O)[O-])C=C([N+](=O)[O-])C=CC1=O
InChIInChI=1S/C7H6N2O5/c1-7(9(13)14)4-5(8(11)12)2-3-6(7)10/h2-4H,1H3/i9+1
InChIKeyRFCFVQUJZILIOM-QBZHADDCSA-N
XLogP0.32
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one with MolForge

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

Launch Full Analysis

Related Compounds

6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile
CID 151504306
6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid
CID 87130256
4-tert-butyl-2,6-dimethyl-4-nitrocyclohexa-2,5-dien-1-one
CID 13291681
1-methyl-3-nitrocyclopenta-1,3-diene
CID 59035933
2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one
CID 2724547
7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene
CID 142074135
1-methyl-5-nitrocyclohepta-1,3,5-triene
CID 142233466
2,4-dimethyl-2-nitro-1H-pyridine
CID 139638516
(6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 15434353
(6E)-4-nitro-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 59427155
hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane
CID 141079765
dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium
CID 12613883

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one (CID 10465353) is 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one is CC1([15N+](=O)[O-])C=C([N+](=O)[O-])C=CC1=O.
What is the InChIKey of 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one?
The InChIKey is RFCFVQUJZILIOM-QBZHADDCSA-N. The full InChI is InChI=1S/C7H6N2O5/c1-7(9(13)14)4-5(8(11)12)2-3-6(7)10/h2-4H,1H3/i9+1.
What are the key properties of 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one?
6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one has a molecular weight of 199.13 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10465353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).