ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate

C11H14BrN3O4 — CID 12656260

IUPACethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NC(=O)OCC)c(Br)cn1
InChIInChI=1S/C11H14BrN3O4/c1-3-18-10(16)14-8-5-9(13-6-7(8)12)15-11(17)19-4-2/h5-6H,3-4H2,1-2H3,(H2,13,14,15,16,17)
InChIKeySXBGRIYLUCNPLL-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.98
Rot. Bonds4

About ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate

ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate (PubChem CID 12656260) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate
PubChem CID12656260
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Nameethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NC(=O)OCC)c(Br)cn1
InChIInChI=1S/C11H14BrN3O4/c1-3-18-10(16)14-8-5-9(13-6-7(8)12)15-11(17)19-4-2/h5-6H,3-4H2,1-2H3,(H2,13,14,15,16,17)
InChIKeySXBGRIYLUCNPLL-UHFFFAOYSA-N
XLogP2.98
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate?
The IUPAC name of ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate (CID 12656260) is ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate is CCOC(=O)Nc1cc(NC(=O)OCC)c(Br)cn1.
What is the InChIKey of ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate?
The InChIKey is SXBGRIYLUCNPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-3-18-10(16)14-8-5-9(13-6-7(8)12)15-11(17)19-4-2/h5-6H,3-4H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate?
ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate has a molecular weight of 332.15 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-bromo-2-(ethoxycarbonylamino)-4-pyridinyl]carbamate is sourced from PubChem (CID 12656260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).