methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate

C9H10FNO4 — CID 143386813

IUPACmethyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=CCCC(F)C([N+](=O)[O-])=C1
InChIInChI=1S/C9H10FNO4/c1-15-9(12)6-3-2-4-7(10)8(5-6)11(13)14/h3,5,7H,2,4H2,1H3
InChIKeyFOQLKEYHMXFQCU-UHFFFAOYSA-N
MW215.18 g/mol
LogP1.38
Rot. Bonds2

About methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate

methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate (PubChem CID 143386813) has the molecular formula C9H10FNO4 and a molecular weight of 215.18 g/mol. Its IUPAC name is methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
PubChem CID143386813
Molecular FormulaC9H10FNO4
Molecular Weight215.18 g/mol
Exact Mass215.06
IUPAC Namemethyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=CCCC(F)C([N+](=O)[O-])=C1
InChIInChI=1S/C9H10FNO4/c1-15-9(12)6-3-2-4-7(10)8(5-6)11(13)14/h3,5,7H,2,4H2,1H3
InChIKeyFOQLKEYHMXFQCU-UHFFFAOYSA-N
XLogP1.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 51.38
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

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CID 66909150
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CID 70524176
Methyl 4-fluoro-4-(2-nitroprop-1-enyl)cyclohexa-1,5-diene-1-carboxylate
CID 70524178
[(1Z,3E,5Z)-1-fluoro-2-methoxycarbonylhepta-1,3,5-trien-4-yl]-methoxy-oxoazanium
CID 88588790
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CID 143031734
methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate
CID 143293851
Methyl 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylate
CID 152508607
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
methyl (2Z,3E,5Z)-5-(1-fluoroethyl)-3-nitro-6-nitroso-2-propylidenehepta-3,5-dienoate
CID 167079863
Methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate
CID 172514211
methyl (2E)-7-nitroocta-2,7-dienoate
CID 10774368
(3-Methoxycarbonyl-5-nitrocyclohexa-2,4-dien-1-ylidene)borinic acid
CID 67316843

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate?
The IUPAC name of methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate (CID 143386813) is methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate.
What is the SMILES notation for methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate?
The canonical SMILES for methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate is COC(=O)C1=CCCC(F)C([N+](=O)[O-])=C1.
What is the InChIKey of methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate?
The InChIKey is FOQLKEYHMXFQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4/c1-15-9(12)6-3-2-4-7(10)8(5-6)11(13)14/h3,5,7H,2,4H2,1H3.
What are the key properties of methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate?
methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate has a molecular weight of 215.18 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 143386813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).