methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate

C14H11BrO4 — CID 73013760

IUPACmethyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)c2cc(Br)ccc2c1
InChIInChI=1S/C14H11BrO4/c1-8(16)19-13-6-10(14(17)18-2)5-9-3-4-11(15)7-12(9)13/h3-7H,1-2H3
InChIKeyKWOIAMUJKTZFCA-UHFFFAOYSA-N
MW323.14 g/mol
LogP3.31
Rot. Bonds2

About methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate

methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate (PubChem CID 73013760) has the molecular formula C14H11BrO4 and a molecular weight of 323.14 g/mol. Its IUPAC name is methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate
PubChem CID73013760
Molecular FormulaC14H11BrO4
Molecular Weight323.14 g/mol
Exact Mass321.98
IUPAC Namemethyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)c2cc(Br)ccc2c1
InChIInChI=1S/C14H11BrO4/c1-8(16)19-13-6-10(14(17)18-2)5-9-3-4-11(15)7-12(9)13/h3-7H,1-2H3
InChIKeyKWOIAMUJKTZFCA-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4,5-triacetyloxybenzoate
CID 10924932
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
methyl 6-acetyloxy-4-methylnaphthalene-2-carboxylate
CID 155685944
methyl 4-(2-acetyloxyphenyl)naphthalene-2-carboxylate
CID 154942920
methyl 6-(dimethylamino)-4-methoxynaphthalene-2-carboxylate
CID 73013849
methyl 3-bromophenanthrene-9-carboxylate
CID 15646920
methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate
CID 73013836
methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate
CID 67309506
[7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate
CID 68836301
methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl 4-acetyloxy-8-phenylmethoxynaphthalene-2-carboxylate
CID 10043459
methyl 1-bromoisoquinoline-6-carboxylate
CID 82571453

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate (CID 73013760) is methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate is COC(=O)c1cc(OC(C)=O)c2cc(Br)ccc2c1.
What is the InChIKey of methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate?
The InChIKey is KWOIAMUJKTZFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4/c1-8(16)19-13-6-10(14(17)18-2)5-9-3-4-11(15)7-12(9)13/h3-7H,1-2H3.
What are the key properties of methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate?
methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate has a molecular weight of 323.14 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate is sourced from PubChem (CID 73013760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).