methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate

C9H11FO3 — CID 134715747

IUPACmethyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(F)OC
InChIInChI=1S/C9H11FO3/c1-12-8(11)7-5-3-4-6-9(7,10)13-2/h3-7H,1-2H3
InChIKeyYZPNQCGZGARMLF-UHFFFAOYSA-N
MW186.18 g/mol
LogP1.21
Rot. Bonds2

About methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate

methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 134715747) has the molecular formula C9H11FO3 and a molecular weight of 186.18 g/mol. Its IUPAC name is methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate
PubChem CID134715747
Molecular FormulaC9H11FO3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Namemethyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(F)OC
InChIInChI=1S/C9H11FO3/c1-12-8(11)7-5-3-4-6-9(7,10)13-2/h3-7H,1-2H3
InChIKeyYZPNQCGZGARMLF-UHFFFAOYSA-N
XLogP1.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate (CID 134715747) is methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1(F)OC.
What is the InChIKey of methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YZPNQCGZGARMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3/c1-12-8(11)7-5-3-4-6-9(7,10)13-2/h3-7H,1-2H3.
What are the key properties of methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate?
methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 186.18 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 134715747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).