5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene

C7H4ClF3N2O4 — CID 150676725

IUPAC5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene
SMILESCC1(Cl)C([N+](=O)[O-])=C(F)C([N+](=O)[O-])=C(F)C1F
InChIInChI=1S/C7H4ClF3N2O4/c1-7(8)5(11)2(9)4(12(14)15)3(10)6(7)13(16)17/h5H,1H3
InChIKeyJHASRLTWUMJOMC-UHFFFAOYSA-N
MW272.57 g/mol
LogP2.25
Rot. Bonds2

About 5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene

5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene (PubChem CID 150676725) has the molecular formula C7H4ClF3N2O4 and a molecular weight of 272.57 g/mol. Its IUPAC name is 5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene
PubChem CID150676725
Molecular FormulaC7H4ClF3N2O4
Molecular Weight272.57 g/mol
Exact Mass271.98
IUPAC Name5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene
SMILESCC1(Cl)C([N+](=O)[O-])=C(F)C([N+](=O)[O-])=C(F)C1F
InChIInChI=1S/C7H4ClF3N2O4/c1-7(8)5(11)2(9)4(12(14)15)3(10)6(7)13(16)17/h5H,1H3
InChIKeyJHASRLTWUMJOMC-UHFFFAOYSA-N
XLogP2.25
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene
CID 163941629
4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene
CID 172555987
1,2,6-trifluoro-4-nitrocyclohexa-1,3-diene
CID 118656599
5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene
CID 152766124
1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795
1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine
CID 18472127
3-chloro-3-(3,5-dinitrophenyl)diazirine
CID 10444433
2,5-dichloro-6-[3,6-dichloro-6-(2-fluorophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]oxy-5-(2-fluorophenyl)-3-nitrocyclohexa-1,3-diene
CID 150453958
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
CID 61397699
3-hydroxy-2-methyl-4-nitro-2H-furan-5-one
CID 71330785
10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene
CID 139068656
1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene
CID 175559107

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene?
The IUPAC name of 5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene (CID 150676725) is 5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene is CC1(Cl)C([N+](=O)[O-])=C(F)C([N+](=O)[O-])=C(F)C1F.
What is the InChIKey of 5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene?
The InChIKey is JHASRLTWUMJOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N2O4/c1-7(8)5(11)2(9)4(12(14)15)3(10)6(7)13(16)17/h5H,1H3.
What are the key properties of 5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene?
5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene has a molecular weight of 272.57 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3,6-trifluoro-5-methyl-2,4-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 150676725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).