1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene

C8H9F2NO2 — CID 163941629

IUPAC1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene
SMILESCC1C(F)=CC=C([N+](=O)[O-])C1(C)F
InChIInChI=1S/C8H9F2NO2/c1-5-6(9)3-4-7(11(12)13)8(5,2)10/h3-5H,1-2H3
InChIKeyRRMHJODXKKQSMZ-UHFFFAOYSA-N
MW189.16 g/mol
LogP2.38
Rot. Bonds1

About 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene

1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene (PubChem CID 163941629) has the molecular formula C8H9F2NO2 and a molecular weight of 189.16 g/mol. Its IUPAC name is 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene
PubChem CID163941629
Molecular FormulaC8H9F2NO2
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene
SMILESCC1C(F)=CC=C([N+](=O)[O-])C1(C)F
InChIInChI=1S/C8H9F2NO2/c1-5-6(9)3-4-7(11(12)13)8(5,2)10/h3-5H,1-2H3
InChIKeyRRMHJODXKKQSMZ-UHFFFAOYSA-N
XLogP2.38
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene 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

1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine
CID 18472127
5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene
CID 152766124
5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene
CID 139840069
5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene
CID 88503459
2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol
CID 53420663
1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 174734605
4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene
CID 172555987
6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene
CID 142760691
5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene
CID 150676725
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene
CID 166468180
4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine
CID 80751861

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene?
The IUPAC name of 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene (CID 163941629) is 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene is CC1C(F)=CC=C([N+](=O)[O-])C1(C)F.
What is the InChIKey of 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene?
The InChIKey is RRMHJODXKKQSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2/c1-5-6(9)3-4-7(11(12)13)8(5,2)10/h3-5H,1-2H3.
What are the key properties of 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene?
1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene has a molecular weight of 189.16 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 163941629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).