methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate

C14H11ClN2O4 — CID 22677261

IUPACmethyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)OCO3)cc(N)c1Cl
InChIInChI=1S/C14H11ClN2O4/c1-19-14(18)13-12(15)8(16)5-9(17-13)7-2-3-10-11(4-7)21-6-20-10/h2-5H,6H2,1H3,(H2,16,17)
InChIKeyCKQFYYUHGVSHBE-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.50
Rot. Bonds2

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

methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate (PubChem CID 22677261) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate
PubChem CID22677261
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Namemethyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)OCO3)cc(N)c1Cl
InChIInChI=1S/C14H11ClN2O4/c1-19-14(18)13-12(15)8(16)5-9(17-13)7-2-3-10-11(4-7)21-6-20-10/h2-5H,6H2,1H3,(H2,16,17)
InChIKeyCKQFYYUHGVSHBE-UHFFFAOYSA-N
XLogP2.50
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate
CID 68596863
4-amino-3-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxylic acid
CID 123931312
methyl 4-amino-3-chloro-6-(1H-indol-6-yl)pyridine-2-carboxylate
CID 90450989
methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate
CID 68600822
methyl 4-amino-3-chloro-6-[4-chloro-3-(methoxymethyl)phenyl]pyridine-2-carboxylate
CID 22677487
methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)pyridine-2-carboxylate
CID 22677295
methyl 4-amino-3-chloro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxylate
CID 22677253
methyl 4-amino-3-chloro-6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 22677364
methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate
CID 22677492
methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate
CID 66778813
methyl 4-amino-3-chloro-6-(2,4-dichloro-3-methylphenyl)pyridine-2-carboxylate
CID 68596195
methyl 4-amino-3-chloro-6-(3,4-dichloro-2-methylphenyl)pyridine-2-carboxylate
CID 90441363

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate (CID 22677261) is methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate is COC(=O)c1nc(-c2ccc3c(c2)OCO3)cc(N)c1Cl.
What is the InChIKey of methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate?
The InChIKey is CKQFYYUHGVSHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-19-14(18)13-12(15)8(16)5-9(17-13)7-2-3-10-11(4-7)21-6-20-10/h2-5H,6H2,1H3,(H2,16,17).
What are the key properties of methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate?
methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate has a molecular weight of 306.71 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate is sourced from PubChem (CID 22677261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).