8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine

C17H20BrNO4 — CID 175889784

IUPAC8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine
SMILESCCNCC.COC(=O)c1cc2cccc(Br)c2cc1C(=O)O
InChIInChI=1S/C13H9BrO4.C4H11N/c1-18-13(17)10-5-7-3-2-4-11(14)8(7)6-9(10)12(15)16;1-3-5-4-2/h2-6H,1H3,(H,15,16);5H,3-4H2,1-2H3
InChIKeyLIOFWRITLGNFJR-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.70
Rot. Bonds4

About 8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine

8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine (PubChem CID 175889784) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is 8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine.

Molecular Properties

Compound Name8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine
PubChem CID175889784
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine
SMILESCCNCC.COC(=O)c1cc2cccc(Br)c2cc1C(=O)O
InChIInChI=1S/C13H9BrO4.C4H11N/c1-18-13(17)10-5-7-3-2-4-11(14)8(7)6-9(10)12(15)16;1-3-5-4-2/h2-6H,1H3,(H,15,16);5H,3-4H2,1-2H3
InChIKeyLIOFWRITLGNFJR-UHFFFAOYSA-N
XLogP3.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine?
The IUPAC name of 8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine (CID 175889784) is 8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine.
What is the SMILES notation for 8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine?
The canonical SMILES for 8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine is CCNCC.COC(=O)c1cc2cccc(Br)c2cc1C(=O)O.
What is the InChIKey of 8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine?
The InChIKey is LIOFWRITLGNFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO4.C4H11N/c1-18-13(17)10-5-7-3-2-4-11(14)8(7)6-9(10)12(15)16;1-3-5-4-2/h2-6H,1H3,(H,15,16);5H,3-4H2,1-2H3.
What are the key properties of 8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine?
8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine has a molecular weight of 382.25 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine is sourced from PubChem (CID 175889784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).