ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate

C12H16FNO4 — CID 176961652

IUPACethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate
SMILESCCCC1CC=C([N+](=O)[O-])C(F)=C1C(=O)OCC
InChIInChI=1S/C12H16FNO4/c1-3-5-8-6-7-9(14(16)17)11(13)10(8)12(15)18-4-2/h7-8H,3-6H2,1-2H3
InChIKeyDODFZFAPJPBFBA-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate

ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 176961652) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate
PubChem CID176961652
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Nameethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate
SMILESCCCC1CC=C([N+](=O)[O-])C(F)=C1C(=O)OCC
InChIInChI=1S/C12H16FNO4/c1-3-5-8-6-7-9(14(16)17)11(13)10(8)12(15)18-4-2/h7-8H,3-6H2,1-2H3
InChIKeyDODFZFAPJPBFBA-UHFFFAOYSA-N
XLogP2.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.75
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

Ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate
CID 176961434
Methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 57279638
Ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163465210
Ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
CID 163986179

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate (CID 176961652) is ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate is CCCC1CC=C([N+](=O)[O-])C(F)=C1C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is DODFZFAPJPBFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-3-5-8-6-7-9(14(16)17)11(13)10(8)12(15)18-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate?
ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 257.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 176961652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).