2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid

C12H14BrNO3 — CID 103262074

IUPAC2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid
SMILESCOc1cc(Br)cc(NC(C(=O)O)C2CC2)c1
InChIInChI=1S/C12H14BrNO3/c1-17-10-5-8(13)4-9(6-10)14-11(12(15)16)7-2-3-7/h4-7,11,14H,2-3H2,1H3,(H,15,16)
InChIKeyASCTZYFKFCQPML-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.73
Rot. Bonds5

About 2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid

2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid (PubChem CID 103262074) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid
PubChem CID103262074
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid
SMILESCOc1cc(Br)cc(NC(C(=O)O)C2CC2)c1
InChIInChI=1S/C12H14BrNO3/c1-17-10-5-8(13)4-9(6-10)14-11(12(15)16)7-2-3-7/h4-7,11,14H,2-3H2,1H3,(H,15,16)
InChIKeyASCTZYFKFCQPML-UHFFFAOYSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
2-(3-bromo-5-methoxyanilino)hexanoic acid
CID 103262077
N-(dicyclopropylmethyl)-3,5-dimethoxyaniline
CID 43173321
2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid
CID 103414999
2-cyclopropyl-2-(3,5-dichloroanilino)acetic acid
CID 103233225
4-(3-bromo-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499054
3-bromo-5-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 82858001
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
3-[(3-bromo-5-methoxyphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103551077
2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid
CID 107132999
2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid
CID 54890217
N-(3-bromo-5-methoxyphenyl)benzamide
CID 82860164

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid?
The IUPAC name of 2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid (CID 103262074) is 2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid?
The canonical SMILES for 2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid is COc1cc(Br)cc(NC(C(=O)O)C2CC2)c1.
What is the InChIKey of 2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid?
The InChIKey is ASCTZYFKFCQPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-17-10-5-8(13)4-9(6-10)14-11(12(15)16)7-2-3-7/h4-7,11,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid?
2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid has a molecular weight of 300.15 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid is sourced from PubChem (CID 103262074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).