methyl 6-bromo-2-iodo-1H-indene-4-carboxylate

C11H8BrIO2 — CID 146828345

IUPACmethyl 6-bromo-2-iodo-1H-indene-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1C=C(I)C2
InChIInChI=1S/C11H8BrIO2/c1-15-11(14)10-4-7(12)2-6-3-8(13)5-9(6)10/h2,4-5H,3H2,1H3
InChIKeySDNBSVHDBNTIDN-UHFFFAOYSA-N
MW378.99 g/mol
LogP3.57
Rot. Bonds1

About methyl 6-bromo-2-iodo-1H-indene-4-carboxylate

methyl 6-bromo-2-iodo-1H-indene-4-carboxylate (PubChem CID 146828345) has the molecular formula C11H8BrIO2 and a molecular weight of 378.99 g/mol. Its IUPAC name is methyl 6-bromo-2-iodo-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-iodo-1H-indene-4-carboxylate
PubChem CID146828345
Molecular FormulaC11H8BrIO2
Molecular Weight378.99 g/mol
Exact Mass377.88
IUPAC Namemethyl 6-bromo-2-iodo-1H-indene-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1C=C(I)C2
InChIInChI=1S/C11H8BrIO2/c1-15-11(14)10-4-7(12)2-6-3-8(13)5-9(6)10/h2,4-5H,3H2,1H3
InChIKeySDNBSVHDBNTIDN-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.99
LogP ≤ 53.57
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 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
methyl 3-amino-5-bromo-2-iodobenzoate
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methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate
CID 167727351
methyl 5-bromo-2-iodopyridine-3-carboxylate
CID 133062005
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate
CID 168891078
ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate
CID 145305093
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-iodo-1H-indene-4-carboxylate?
The IUPAC name of methyl 6-bromo-2-iodo-1H-indene-4-carboxylate (CID 146828345) is methyl 6-bromo-2-iodo-1H-indene-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-iodo-1H-indene-4-carboxylate?
The canonical SMILES for methyl 6-bromo-2-iodo-1H-indene-4-carboxylate is COC(=O)c1cc(Br)cc2c1C=C(I)C2.
What is the InChIKey of methyl 6-bromo-2-iodo-1H-indene-4-carboxylate?
The InChIKey is SDNBSVHDBNTIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrIO2/c1-15-11(14)10-4-7(12)2-6-3-8(13)5-9(6)10/h2,4-5H,3H2,1H3.
What are the key properties of methyl 6-bromo-2-iodo-1H-indene-4-carboxylate?
methyl 6-bromo-2-iodo-1H-indene-4-carboxylate has a molecular weight of 378.99 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-iodo-1H-indene-4-carboxylate is sourced from PubChem (CID 146828345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).