4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol

C7H8FNO4 — CID 175000021

IUPAC4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol
SMILESCOC1C=C(F)C=CC1(O)[N+](=O)[O-]
InChIInChI=1S/C7H8FNO4/c1-13-6-4-5(8)2-3-7(6,10)9(11)12/h2-4,6,10H,1H3
InChIKeySVFDCEDAYWNDKX-UHFFFAOYSA-N
MW189.14 g/mol
LogP0.39
Rot. Bonds2

About 4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol

4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 175000021) has the molecular formula C7H8FNO4 and a molecular weight of 189.14 g/mol. Its IUPAC name is 4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol
PubChem CID175000021
Molecular FormulaC7H8FNO4
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol
SMILESCOC1C=C(F)C=CC1(O)[N+](=O)[O-]
InChIInChI=1S/C7H8FNO4/c1-13-6-4-5(8)2-3-7(6,10)9(11)12/h2-4,6,10H,1H3
InChIKeySVFDCEDAYWNDKX-UHFFFAOYSA-N
XLogP0.39
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-Nitroveratrol
CID 66987433
5-Fluoro-6-methoxy-5-nitrocyclohexa-1,3-diene
CID 154418840
2,3-Dinitroguaiacol
CID 146037703
6-Methoxy-4,6-dinitrocyclohexa-2,4-dien-1-ol
CID 22104948
2-Nitroguaiacol
CID 67287285
2-Ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
CID 67622846
6-Methoxy-1,3-dinitrocyclohexa-2,4-dien-1-ol
CID 88345899
6-Methoxy-6-nitrocyclohexa-2,4-dien-1-ol
CID 139806556
6-Ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene
CID 141136620
6-Methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol
CID 162352468

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol (CID 175000021) is 4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol is COC1C=C(F)C=CC1(O)[N+](=O)[O-].
What is the InChIKey of 4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is SVFDCEDAYWNDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO4/c1-13-6-4-5(8)2-3-7(6,10)9(11)12/h2-4,6,10H,1H3.
What are the key properties of 4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol?
4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 189.14 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 175000021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).