3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid

C9H7BrO3 — CID 151371339

IUPAC3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cccc2c1OCC2Br
InChIInChI=1S/C9H7BrO3/c10-7-4-13-8-5(7)2-1-3-6(8)9(11)12/h1-3,7H,4H2,(H,11,12)
InChIKeyOQMXWFCLSBSDJU-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.21
Rot. Bonds1

About 3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid

3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid (PubChem CID 151371339) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid
PubChem CID151371339
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cccc2c1OCC2Br
InChIInChI=1S/C9H7BrO3/c10-7-4-13-8-5(7)2-1-3-6(8)9(11)12/h1-3,7H,4H2,(H,11,12)
InChIKeyOQMXWFCLSBSDJU-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 172767644
2-(dioxolan-4-yl)benzoic acid
CID 87618299
2-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 154324856
3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 55296349
3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 84628804
3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 105477425
methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 141404727
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid
CID 175929562
(3S)-3-amino-4-iodo-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 131123038
2-(2-fluorocyclopropyl)benzoic acid
CID 115015568
2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid
CID 172826121

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The IUPAC name of 3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid (CID 151371339) is 3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid is O=C(O)c1cccc2c1OCC2Br.
What is the InChIKey of 3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The InChIKey is OQMXWFCLSBSDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-7-4-13-8-5(7)2-1-3-6(8)9(11)12/h1-3,7H,4H2,(H,11,12).
What are the key properties of 3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid?
3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid has a molecular weight of 243.06 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 151371339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).