2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid

C11H12BrNO4 — CID 63688709

IUPAC2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid
SMILESCOc1ccc(C(C(=O)O)N(C)C=O)cc1Br
InChIInChI=1S/C11H12BrNO4/c1-13(6-14)10(11(15)16)7-3-4-9(17-2)8(12)5-7/h3-6,10H,1-2H3,(H,15,16)
InChIKeyVJIGNRWRHJILPG-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.67
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid

2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid (PubChem CID 63688709) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid
PubChem CID63688709
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid
SMILESCOc1ccc(C(C(=O)O)N(C)C=O)cc1Br
InChIInChI=1S/C11H12BrNO4/c1-13(6-14)10(11(15)16)7-3-4-9(17-2)8(12)5-7/h3-6,10H,1-2H3,(H,15,16)
InChIKeyVJIGNRWRHJILPG-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 63689458
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055
2-[acetyl(cyclopropyl)amino]-2-(3-bromo-4-methoxyphenyl)acetic acid
CID 63703990
2-(3-bromo-4-methoxyphenyl)-2-chloro-N,N-dimethylacetamide
CID 62225534
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
2-[cyclopropyl(formyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 63688559
(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
2-[ethyl(formyl)amino]-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 63687210
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
CID 116911882
2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid
CID 146092817

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid (CID 63688709) is 2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid is COc1ccc(C(C(=O)O)N(C)C=O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid?
The InChIKey is VJIGNRWRHJILPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-13(6-14)10(11(15)16)7-3-4-9(17-2)8(12)5-7/h3-6,10H,1-2H3,(H,15,16).
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid?
2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid has a molecular weight of 302.12 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid is sourced from PubChem (CID 63688709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).