methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate

C8H8FNO4 — CID 172514211

IUPACmethyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(F)=C([N+](=O)[O-])CC1
InChIInChI=1S/C8H8FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h4H,2-3H2,1H3
InChIKeyDLVCXEPIIGOWHE-UHFFFAOYSA-N
MW201.15 g/mol
LogP1.34
Rot. Bonds2

About methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate

methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate (PubChem CID 172514211) has the molecular formula C8H8FNO4 and a molecular weight of 201.15 g/mol. Its IUPAC name is methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate
PubChem CID172514211
Molecular FormulaC8H8FNO4
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Namemethyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(F)=C([N+](=O)[O-])CC1
InChIInChI=1S/C8H8FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h4H,2-3H2,1H3
InChIKeyDLVCXEPIIGOWHE-UHFFFAOYSA-N
XLogP1.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 145184589
Methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163905967
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
Methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
CID 143386813
Methyl 4-amino-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 118463448
Ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
CID 143386812
Methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163429641
Dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate
CID 163679496
Butyl 3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 173225996
Methyl 6-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 174243318

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate (CID 172514211) is methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(F)=C([N+](=O)[O-])CC1.
What is the InChIKey of methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is DLVCXEPIIGOWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h4H,2-3H2,1H3.
What are the key properties of methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate?
methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 201.15 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 172514211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).