(3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid

C11H11BrO4 — CID 92864057

IUPAC(3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1ccc2c(c1Br)C[C@@H](C(=O)O)CO2
InChIInChI=1S/C11H11BrO4/c1-15-9-3-2-8-7(10(9)12)4-6(5-16-8)11(13)14/h2-3,6H,4-5H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyQDLFEFAUGVPBCE-ZCFIWIBFSA-N
MW287.11 g/mol
LogP2.09
Rot. Bonds2

About (3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid

(3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 92864057) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is (3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID92864057
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name(3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1ccc2c(c1Br)C[C@@H](C(=O)O)CO2
InChIInChI=1S/C11H11BrO4/c1-15-9-3-2-8-7(10(9)12)4-6(5-16-8)11(13)14/h2-3,6H,4-5H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyQDLFEFAUGVPBCE-ZCFIWIBFSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine
CID 173306528
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
4-bromo-5-methoxy-2,3-dihydro-1-benzofuran
CID 83918290
(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 96778514
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
6,7-dimethyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 82610365
1-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)ethanone
CID 86124271
6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 58164198
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 170904473
methyl 5-methoxy-2,3-dihydro-1-benzofuran-4-carboxylate
CID 10081776
6-[5-(methoxymethyl)thiophen-3-yl]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 167796674

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 92864057) is (3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid is COc1ccc2c(c1Br)C[C@@H](C(=O)O)CO2.
What is the InChIKey of (3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is QDLFEFAUGVPBCE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-15-9-3-2-8-7(10(9)12)4-6(5-16-8)11(13)14/h2-3,6H,4-5H2,1H3,(H,13,14)/t6-/m1/s1.
What are the key properties of (3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
(3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 287.11 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 92864057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).