2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid

C12H13BrO3 — CID 117458880

IUPAC2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Br)c1OCC1CC1
InChIInChI=1S/C12H13BrO3/c13-10-3-1-2-9(6-11(14)15)12(10)16-7-8-4-5-8/h1-3,8H,4-7H2,(H,14,15)
InChIKeyNGHGNSOPRKYZIT-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.87
Rot. Bonds5

About 2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid

2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid (PubChem CID 117458880) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid
PubChem CID117458880
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Br)c1OCC1CC1
InChIInChI=1S/C12H13BrO3/c13-10-3-1-2-9(6-11(14)15)12(10)16-7-8-4-5-8/h1-3,8H,4-7H2,(H,14,15)
InChIKeyNGHGNSOPRKYZIT-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic Acid
CID 10135986
2-[3,5-Dibromo-4-(hexyloxy)phenyl]acetic acid
CID 11153607
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]propanoic Acid
CID 11281247
3-[3,5-Dibromo-4-(hexyloxy)phenyl]propanoic acid
CID 11350323
2-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]acetic Acid
CID 11463526
3-{3,5-Dibromo-4-[(3-bromophenyl)methoxy]phenyl}propanoic acid
CID 16730429
5-Bromo-2-methoxyphenylacetic acid
CID 555306
3-[4-(Benzyloxy)-3,5-dibromophenyl]propanoic acid
CID 23648092
2-(3,5-Dibromo-4-butoxyphenyl)acetic acid
CID 9925361
2-[3,5-dibromo-4-(3-methylbutoxy)phenyl]acetic Acid
CID 11164881
2-[3,5-Dibromo-4-(pentyloxy)phenyl]acetic acid
CID 11291923

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid (CID 117458880) is 2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid is O=C(O)Cc1cccc(Br)c1OCC1CC1.
What is the InChIKey of 2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid?
The InChIKey is NGHGNSOPRKYZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-10-3-1-2-9(6-11(14)15)12(10)16-7-8-4-5-8/h1-3,8H,4-7H2,(H,14,15).
What are the key properties of 2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid?
2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid has a molecular weight of 285.14 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid is sourced from PubChem (CID 117458880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).