methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate

C9H12FNO2 — CID 89198992

IUPACmethyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(C)C(F)=CC1N
InChIInChI=1S/C9H12FNO2/c1-5-3-6(9(12)13-2)8(11)4-7(5)10/h3-4,6,8H,11H2,1-2H3
InChIKeyFHGDPOGQSZBVGU-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.92
Rot. Bonds1

About methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate

methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 89198992) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID89198992
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Namemethyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(C)C(F)=CC1N
InChIInChI=1S/C9H12FNO2/c1-5-3-6(9(12)13-2)8(11)4-7(5)10/h3-4,6,8H,11H2,1-2H3
InChIKeyFHGDPOGQSZBVGU-UHFFFAOYSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate (CID 89198992) is methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=C(C)C(F)=CC1N.
What is the InChIKey of methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is FHGDPOGQSZBVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-5-3-6(9(12)13-2)8(11)4-7(5)10/h3-4,6,8H,11H2,1-2H3.
What are the key properties of methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 185.20 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 89198992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).