methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate

C9H10BrClN2O2 — CID 114835706

IUPACmethyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate
SMILESCOC(=O)CCNc1ncc(Cl)cc1Br
InChIInChI=1S/C9H10BrClN2O2/c1-15-8(14)2-3-12-9-7(10)4-6(11)5-13-9/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeySFQBICUCGKUECS-UHFFFAOYSA-N
MW293.55 g/mol
LogP2.47
Rot. Bonds4

About methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate

methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate (PubChem CID 114835706) has the molecular formula C9H10BrClN2O2 and a molecular weight of 293.55 g/mol. Its IUPAC name is methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate
PubChem CID114835706
Molecular FormulaC9H10BrClN2O2
Molecular Weight293.55 g/mol
Exact Mass291.96
IUPAC Namemethyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate
SMILESCOC(=O)CCNc1ncc(Cl)cc1Br
InChIInChI=1S/C9H10BrClN2O2/c1-15-8(14)2-3-12-9-7(10)4-6(11)5-13-9/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeySFQBICUCGKUECS-UHFFFAOYSA-N
XLogP2.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate (CID 114835706) is methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate is COC(=O)CCNc1ncc(Cl)cc1Br.
What is the InChIKey of methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate?
The InChIKey is SFQBICUCGKUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2O2/c1-15-8(14)2-3-12-9-7(10)4-6(11)5-13-9/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate?
methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate has a molecular weight of 293.55 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-5-chloro-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 114835706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).