methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate

C11H12BrNO4 — CID 177196361

IUPACmethyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CC2(O)CC2)c1
InChIInChI=1S/C11H12BrNO4/c1-17-10(15)7-4-8(12)9(14)13(5-7)6-11(16)2-3-11/h4-5,16H,2-3,6H2,1H3
InChIKeyVAUMJZHBWMGBHE-UHFFFAOYSA-N
MW302.12 g/mol
LogP0.92
Rot. Bonds3

About methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate

methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate (PubChem CID 177196361) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate
PubChem CID177196361
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Namemethyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CC2(O)CC2)c1
InChIInChI=1S/C11H12BrNO4/c1-17-10(15)7-4-8(12)9(14)13(5-7)6-11(16)2-3-11/h4-5,16H,2-3,6H2,1H3
InChIKeyVAUMJZHBWMGBHE-UHFFFAOYSA-N
XLogP0.92
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate (CID 177196361) is methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(CC2(O)CC2)c1.
What is the InChIKey of methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is VAUMJZHBWMGBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-17-10(15)7-4-8(12)9(14)13(5-7)6-11(16)2-3-11/h4-5,16H,2-3,6H2,1H3.
What are the key properties of methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate?
methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 302.12 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 177196361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).