methyl 8-bromo-3-iodonaphthalene-1-carboxylate

C12H8BrIO2 — CID 154727057

IUPACmethyl 8-bromo-3-iodonaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(I)cc2cccc(Br)c12
InChIInChI=1S/C12H8BrIO2/c1-16-12(15)9-6-8(14)5-7-3-2-4-10(13)11(7)9/h2-6H,1H3
InChIKeyALAIXXIWLJKHTD-UHFFFAOYSA-N
MW391.00 g/mol
LogP3.99
Rot. Bonds1

About methyl 8-bromo-3-iodonaphthalene-1-carboxylate

methyl 8-bromo-3-iodonaphthalene-1-carboxylate (PubChem CID 154727057) has the molecular formula C12H8BrIO2 and a molecular weight of 391.00 g/mol. Its IUPAC name is methyl 8-bromo-3-iodonaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-3-iodonaphthalene-1-carboxylate
PubChem CID154727057
Molecular FormulaC12H8BrIO2
Molecular Weight391.00 g/mol
Exact Mass389.88
IUPAC Namemethyl 8-bromo-3-iodonaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(I)cc2cccc(Br)c12
InChIInChI=1S/C12H8BrIO2/c1-16-12(15)9-6-8(14)5-7-3-2-4-10(13)11(7)9/h2-6H,1H3
InChIKeyALAIXXIWLJKHTD-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.00
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-bromo-3-chloronaphthalene-1-carboxylate
CID 154726007
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
ethane;methyl 3-iodonaphthalene-2-carboxylate
CID 91057809
methyl 2-[(3-bromo-2-chloroanilino)methyl]-5-iodobenzoate
CID 156822630
methyl 2-hydroxy-3,5-diiodobenzoate
CID 3695482
methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate
CID 10892971
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 8-bromocinnoline-3-carboxylate
CID 131494996
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
8-bromo-3-methoxycarbonylnaphthalene-2-carboxylic acid;N-ethylethanamine
CID 175889784
methyl 6-iodoacridine-4-carboxylate
CID 59228701

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-3-iodonaphthalene-1-carboxylate?
The IUPAC name of methyl 8-bromo-3-iodonaphthalene-1-carboxylate (CID 154727057) is methyl 8-bromo-3-iodonaphthalene-1-carboxylate.
What is the SMILES notation for methyl 8-bromo-3-iodonaphthalene-1-carboxylate?
The canonical SMILES for methyl 8-bromo-3-iodonaphthalene-1-carboxylate is COC(=O)c1cc(I)cc2cccc(Br)c12.
What is the InChIKey of methyl 8-bromo-3-iodonaphthalene-1-carboxylate?
The InChIKey is ALAIXXIWLJKHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrIO2/c1-16-12(15)9-6-8(14)5-7-3-2-4-10(13)11(7)9/h2-6H,1H3.
What are the key properties of methyl 8-bromo-3-iodonaphthalene-1-carboxylate?
methyl 8-bromo-3-iodonaphthalene-1-carboxylate has a molecular weight of 391.00 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-3-iodonaphthalene-1-carboxylate is sourced from PubChem (CID 154727057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).