methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate

C12H9ClIN3O2 — CID 107607035

IUPACmethyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2ccc(I)cc2Cl)n1
InChIInChI=1S/C12H9ClIN3O2/c1-19-12(18)10-5-15-6-11(17-10)16-9-3-2-7(14)4-8(9)13/h2-6H,1H3,(H,16,17)
InChIKeyZSPMRSLTFCMFHD-UHFFFAOYSA-N
MW389.58 g/mol
LogP3.26
Rot. Bonds3

About methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate

methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate (PubChem CID 107607035) has the molecular formula C12H9ClIN3O2 and a molecular weight of 389.58 g/mol. Its IUPAC name is methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate
PubChem CID107607035
Molecular FormulaC12H9ClIN3O2
Molecular Weight389.58 g/mol
Exact Mass388.94
IUPAC Namemethyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2ccc(I)cc2Cl)n1
InChIInChI=1S/C12H9ClIN3O2/c1-19-12(18)10-5-15-6-11(17-10)16-9-3-2-7(14)4-8(9)13/h2-6H,1H3,(H,16,17)
InChIKeyZSPMRSLTFCMFHD-UHFFFAOYSA-N
XLogP3.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate
CID 66451231
methyl 6-(2-chloro-5-methylanilino)pyrazine-2-carboxylate
CID 107636127
methyl 6-(3,4-dichloroanilino)pyrazine-2-carboxylate
CID 66457541
methyl 6-(2,4-dimethylanilino)pyrazine-2-carboxylate
CID 66457941
methyl 6-(2,4-difluoroanilino)pyrazine-2-carboxylate
CID 66457948
methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate
CID 66449466
methyl 6-(4-aminoanilino)pyrazine-2-carboxylate
CID 66456957
methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate
CID 66451689
methyl 6-(4-methylanilino)pyrazine-2-carboxylate
CID 66455786
methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate
CID 107636036
methyl 6-(4-acetamidoanilino)pyrazine-2-carboxylate
CID 66456378
methyl 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrazine-2-carboxylate
CID 66456332

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate (CID 107607035) is methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate is COC(=O)c1cncc(Nc2ccc(I)cc2Cl)n1.
What is the InChIKey of methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate?
The InChIKey is ZSPMRSLTFCMFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN3O2/c1-19-12(18)10-5-15-6-11(17-10)16-9-3-2-7(14)4-8(9)13/h2-6H,1H3,(H,16,17).
What are the key properties of methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate?
methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate has a molecular weight of 389.58 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate is sourced from PubChem (CID 107607035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).