methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate

C14H12BrClN2O2 — CID 81270988

IUPACmethyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)cc2Br)nc1
InChIInChI=1S/C14H12BrClN2O2/c1-20-14(19)9-2-4-11(17-7-9)8-18-13-5-3-10(16)6-12(13)15/h2-7,18H,8H2,1H3
InChIKeyRBWHJHXCUXCJRF-UHFFFAOYSA-N
MW355.62 g/mol
LogP3.90
Rot. Bonds4

About methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate

methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate (PubChem CID 81270988) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate
PubChem CID81270988
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Namemethyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)cc2Br)nc1
InChIInChI=1S/C14H12BrClN2O2/c1-20-14(19)9-2-4-11(17-7-9)8-18-13-5-3-10(16)6-12(13)15/h2-7,18H,8H2,1H3
InChIKeyRBWHJHXCUXCJRF-UHFFFAOYSA-N
XLogP3.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[(2-chloro-5-methylanilino)methyl]pyridine-3-carboxylate
CID 107634700
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321
methyl 6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107611454
methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate
CID 104609130
methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate
CID 81311822
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 2-(2-bromo-4-chloroanilino)acetate
CID 80978880
N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
CID 107632508
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717
methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;molecular hydrogen
CID 145238567
N-(2-bromo-4-chlorophenyl)-6-methylpyridine-3-carboxamide
CID 81024583

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate (CID 81270988) is methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNc2ccc(Cl)cc2Br)nc1.
What is the InChIKey of methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate?
The InChIKey is RBWHJHXCUXCJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-20-14(19)9-2-4-11(17-7-9)8-18-13-5-3-10(16)6-12(13)15/h2-7,18H,8H2,1H3.
What are the key properties of methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate?
methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate has a molecular weight of 355.62 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 81270988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).