3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid

C12H13BrO3 — CID 102765407

IUPAC3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCC2CC2)c(Br)c1
InChIInChI=1S/C12H13BrO3/c13-11-5-9(12(14)15)3-4-10(11)7-16-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,14,15)
InChIKeyUSWDVFMDXZGOIF-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.07
Rot. Bonds5

About 3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid

3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid (PubChem CID 102765407) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
PubChem CID102765407
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCC2CC2)c(Br)c1
InChIInChI=1S/C12H13BrO3/c13-11-5-9(12(14)15)3-4-10(11)7-16-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,14,15)
InChIKeyUSWDVFMDXZGOIF-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate
CID 102765515
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767768
3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid
CID 102765641
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
CID 102767076
3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 102765437
3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid
CID 102765387
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
CID 62387265
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid (CID 102765407) is 3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid is O=C(O)c1ccc(COCC2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid?
The InChIKey is USWDVFMDXZGOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-11-5-9(12(14)15)3-4-10(11)7-16-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,14,15).
What are the key properties of 3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid?
3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid has a molecular weight of 285.14 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid is sourced from PubChem (CID 102765407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).