6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid

C12H13BrO4 — CID 117484659

IUPAC6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid
SMILESCOc1ccc(Br)c(C(=O)O)c1OCC1CC1
InChIInChI=1S/C12H13BrO4/c1-16-9-5-4-8(13)10(12(14)15)11(9)17-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyUMXUVHZNDYOWTP-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.94
Rot. Bonds5

About 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid

6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid (PubChem CID 117484659) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid
PubChem CID117484659
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid
SMILESCOc1ccc(Br)c(C(=O)O)c1OCC1CC1
InChIInChI=1S/C12H13BrO4/c1-16-9-5-4-8(13)10(12(14)15)11(9)17-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyUMXUVHZNDYOWTP-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
6-bromo-3-methoxy-2-propoxybenzoic acid
CID 66528880
2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid
CID 117458185
6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile
CID 117453043
ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate
CID 117497753
(E)-3-[6-bromo-2-(cyclopropylmethoxy)-3-methoxyphenyl]prop-2-en-1-amine
CID 117497231
1-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethanone
CID 117314118
3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid
CID 117497880
2-amino-3-bromo-6-methoxybenzoic acid
CID 62378772
2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid
CID 117458880
[2-(cyclopropylmethoxy)-3-methoxyphenyl]methanol
CID 43560490
1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one
CID 117498472

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid?
The IUPAC name of 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid (CID 117484659) is 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid?
The canonical SMILES for 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid is COc1ccc(Br)c(C(=O)O)c1OCC1CC1.
What is the InChIKey of 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid?
The InChIKey is UMXUVHZNDYOWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-16-9-5-4-8(13)10(12(14)15)11(9)17-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid?
6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 117484659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).