3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid

C12H13BrO4 — CID 106929648

IUPAC3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCOCC1CC1
InChIInChI=1S/C12H13BrO4/c13-10-3-1-2-9(12(14)15)11(10)17-7-16-6-8-4-5-8/h1-3,8H,4-7H2,(H,14,15)
InChIKeyKPBBFCJDQSVUMV-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.91
Rot. Bonds6

About 3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid

3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid (PubChem CID 106929648) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
PubChem CID106929648
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCOCC1CC1
InChIInChI=1S/C12H13BrO4/c13-10-3-1-2-9(12(14)15)11(10)17-7-16-6-8-4-5-8/h1-3,8H,4-7H2,(H,14,15)
InChIKeyKPBBFCJDQSVUMV-UHFFFAOYSA-N
XLogP2.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid
CID 156702945
3-bromo-2-(2-hydroxyethoxy)benzoic acid
CID 61391225
2-(cyclopropylmethoxy)-3-fluorobenzoic acid
CID 62650953
2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid
CID 117458880
3-bromo-2-(2-butoxyethoxy)benzoic acid
CID 54956549
3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
CID 79206798
3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide
CID 87521421
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092
3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
CID 79171337
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
3-bromo-2-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoic acid
CID 61391183
3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 112640727

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid?
The IUPAC name of 3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid (CID 106929648) is 3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid?
The canonical SMILES for 3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid is O=C(O)c1cccc(Br)c1OCOCC1CC1.
What is the InChIKey of 3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid?
The InChIKey is KPBBFCJDQSVUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c13-10-3-1-2-9(12(14)15)11(10)17-7-16-6-8-4-5-8/h1-3,8H,4-7H2,(H,14,15).
What are the key properties of 3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid?
3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid is sourced from PubChem (CID 106929648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).