methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate

C14H10ClFN2O4 — CID 68596863

IUPACmethyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2F)OCO3)cc(N)c1Cl
InChIInChI=1S/C14H10ClFN2O4/c1-20-14(19)12-10(15)7(17)4-8(18-12)6-2-3-9-13(11(6)16)22-5-21-9/h2-4H,5H2,1H3,(H2,17,18)
InChIKeyQBBTZYFCGJTDEL-UHFFFAOYSA-N
MW324.70 g/mol
LogP2.64
Rot. Bonds2

About methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate

methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate (PubChem CID 68596863) has the molecular formula C14H10ClFN2O4 and a molecular weight of 324.70 g/mol. Its IUPAC name is methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate
PubChem CID68596863
Molecular FormulaC14H10ClFN2O4
Molecular Weight324.70 g/mol
Exact Mass324.03
IUPAC Namemethyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2F)OCO3)cc(N)c1Cl
InChIInChI=1S/C14H10ClFN2O4/c1-20-14(19)12-10(15)7(17)4-8(18-12)6-2-3-9-13(11(6)16)22-5-21-9/h2-4H,5H2,1H3,(H2,17,18)
InChIKeyQBBTZYFCGJTDEL-UHFFFAOYSA-N
XLogP2.64
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.70
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate (CID 68596863) is methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc3c(c2F)OCO3)cc(N)c1Cl.
What is the InChIKey of methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate?
The InChIKey is QBBTZYFCGJTDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O4/c1-20-14(19)12-10(15)7(17)4-8(18-12)6-2-3-9-13(11(6)16)22-5-21-9/h2-4H,5H2,1H3,(H2,17,18).
What are the key properties of methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate?
methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate has a molecular weight of 324.70 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate is sourced from PubChem (CID 68596863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).