methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate

C12H12BrClN2O4 — CID 78926720

IUPACmethyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cc(Br)cnc2Cl)CCO1
InChIInChI=1S/C12H12BrClN2O4/c1-19-12(18)9-6-16(2-3-20-9)11(17)8-4-7(13)5-15-10(8)14/h4-5,9H,2-3,6H2,1H3
InChIKeyWFWOKFXUYXJTLJ-UHFFFAOYSA-N
MW363.60 g/mol
LogP1.51
Rot. Bonds2

About methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate

methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate (PubChem CID 78926720) has the molecular formula C12H12BrClN2O4 and a molecular weight of 363.60 g/mol. Its IUPAC name is methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate
PubChem CID78926720
Molecular FormulaC12H12BrClN2O4
Molecular Weight363.60 g/mol
Exact Mass361.97
IUPAC Namemethyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cc(Br)cnc2Cl)CCO1
InChIInChI=1S/C12H12BrClN2O4/c1-19-12(18)9-6-16(2-3-20-9)11(17)8-4-7(13)5-15-10(8)14/h4-5,9H,2-3,6H2,1H3
InChIKeyWFWOKFXUYXJTLJ-UHFFFAOYSA-N
XLogP1.51
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.60
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate (CID 78926720) is methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate is COC(=O)C1CN(C(=O)c2cc(Br)cnc2Cl)CCO1.
What is the InChIKey of methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate?
The InChIKey is WFWOKFXUYXJTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O4/c1-19-12(18)9-6-16(2-3-20-9)11(17)8-4-7(13)5-15-10(8)14/h4-5,9H,2-3,6H2,1H3.
What are the key properties of methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate?
methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate has a molecular weight of 363.60 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate is sourced from PubChem (CID 78926720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).