2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol

C6H5F2NO3 — CID 53420663

IUPAC2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1(F)C=CC=C(F)C1O
InChIInChI=1S/C6H5F2NO3/c7-4-2-1-3-6(8,5(4)10)9(11)12/h1-3,5,10H
InChIKeyZNMNNXMGAVRPKL-UHFFFAOYSA-N
MW177.11 g/mol
LogP0.71
Rot. Bonds1

About 2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol

2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 53420663) has the molecular formula C6H5F2NO3 and a molecular weight of 177.11 g/mol. Its IUPAC name is 2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol
PubChem CID53420663
Molecular FormulaC6H5F2NO3
Molecular Weight177.11 g/mol
Exact Mass177.02
IUPAC Name2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1(F)C=CC=C(F)C1O
InChIInChI=1S/C6H5F2NO3/c7-4-2-1-3-6(8,5(4)10)9(11)12/h1-3,5,10H
InChIKeyZNMNNXMGAVRPKL-UHFFFAOYSA-N
XLogP0.71
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 87391076
2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol
CID 175581784
1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18429280
6-fluoro-6-nitrocyclohexa-2,4-dien-1-one
CID 45090652
4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene
CID 172555987
1,5-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
CID 175278219
1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine
CID 18472127
5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene
CID 88503459
1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene
CID 163941629
5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde
CID 173369898
(1,5-difluoro-6-methoxycyclohexa-2,4-dien-1-yl)methanol
CID 175288970
(2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol
CID 46946639

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol (CID 53420663) is 2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol is O=[N+]([O-])C1(F)C=CC=C(F)C1O.
What is the InChIKey of 2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is ZNMNNXMGAVRPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO3/c7-4-2-1-3-6(8,5(4)10)9(11)12/h1-3,5,10H.
What are the key properties of 2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol?
2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 177.11 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 53420663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).