1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate

C13H10BrCl3N2O2 — CID 174499847

IUPAC1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(Cl)c1N.Clc1cccc(Br)c1
InChIInChI=1S/C7H6Cl2N2O2.C6H4BrCl/c1-13-7(12)3-2-11-6(9)4(8)5(3)10;7-5-2-1-3-6(8)4-5/h2H,1H3,(H2,10,11);1-4H
InChIKeySXSGYABGSYVONY-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.86
Rot. Bonds1

About 1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate

1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate (PubChem CID 174499847) has the molecular formula C13H10BrCl3N2O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate
PubChem CID174499847
Molecular FormulaC13H10BrCl3N2O2
Molecular Weight412.50 g/mol
Exact Mass409.90
IUPAC Name1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(Cl)c1N.Clc1cccc(Br)c1
InChIInChI=1S/C7H6Cl2N2O2.C6H4BrCl/c1-13-7(12)3-2-11-6(9)4(8)5(3)10;7-5-2-1-3-6(8)4-5/h2H,1H3,(H2,10,11);1-4H
InChIKeySXSGYABGSYVONY-UHFFFAOYSA-N
XLogP4.86
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate
CID 116646647
methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate
CID 178139043
methyl 2-amino-5-(3-chloroanilino)pyridine-4-carboxylate
CID 114194731
methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
CID 150628065
methyl 5-amino-3-chloroquinoline-6-carboxylate
CID 135277922
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
methyl 2-amino-5-bromo-6-chloropyridine-3-carboxylate
CID 131521858
(3-chlorophenyl)methyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62736574
methyl 2-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 115546690
methyl 4-amino-7-chloro-6-methylquinoline-3-carboxylate
CID 102614920
methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate
CID 164903786
methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate
CID 116865037

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate?
The IUPAC name of 1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate (CID 174499847) is 1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for 1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for 1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(Cl)c1N.Clc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate?
The InChIKey is SXSGYABGSYVONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2O2.C6H4BrCl/c1-13-7(12)3-2-11-6(9)4(8)5(3)10;7-5-2-1-3-6(8)4-5/h2H,1H3,(H2,10,11);1-4H.
What are the key properties of 1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate?
1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate has a molecular weight of 412.50 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 174499847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).