methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate

C8H8FNO4 — CID 163905967

IUPACmethyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(F)C([N+](=O)[O-])C1
InChIInChI=1S/C8H8FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-3,7H,4H2,1H3
InChIKeyQNXWOCFKJVQEHJ-UHFFFAOYSA-N
MW201.15 g/mol
LogP0.99
Rot. Bonds2

About methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate

methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate (PubChem CID 163905967) has the molecular formula C8H8FNO4 and a molecular weight of 201.15 g/mol. Its IUPAC name is methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate
PubChem CID163905967
Molecular FormulaC8H8FNO4
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Namemethyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(F)C([N+](=O)[O-])C1
InChIInChI=1S/C8H8FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-3,7H,4H2,1H3
InChIKeyQNXWOCFKJVQEHJ-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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'}

Analyze methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 162563697
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
methyl (2R)-2-methyl-2,3-dihydrofuran-4-carboxylate
CID 97303919
methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
CID 123847160
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
methyl 1,2,3,4,4a,5-hexahydroquinoline-6-carboxylate
CID 135144533
1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate
CID 158650744
methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate
CID 13082853
methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-diene-1-carboxylate
CID 11108372
methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate
CID 163463311
methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate
CID 138657175
methyl 2-hydroxy-2,3-dihydrothiophene-4-carboxylate
CID 158414718

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate (CID 163905967) is methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(F)C([N+](=O)[O-])C1.
What is the InChIKey of methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is QNXWOCFKJVQEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-3,7H,4H2,1H3.
What are the key properties of methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate?
methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 201.15 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163905967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).