2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid

C9H8BrNO4 — CID 53482079

IUPAC2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
SMILESCc1c(CC(=O)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c1-5-6(3-9(12)13)2-7(10)4-8(5)11(14)15/h2,4H,3H2,1H3,(H,12,13)
InChIKeyFFGXPODVZOVSFH-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.29
Rot. Bonds3

About 2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid

2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid (PubChem CID 53482079) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
PubChem CID53482079
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
SMILESCc1c(CC(=O)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c1-5-6(3-9(12)13)2-7(10)4-8(5)11(14)15/h2,4H,3H2,1H3,(H,12,13)
InChIKeyFFGXPODVZOVSFH-UHFFFAOYSA-N
XLogP2.29
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
CID 131613589
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
CID 171032371
1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one
CID 121380949
2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid
CID 131537690
5-bromo-N,2-dimethyl-3-nitroaniline
CID 126989702
2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid
CID 163353838
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683
(4-bromo-2-methyl-6-nitrophenyl)methanol
CID 118806075
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
CID 118827340
5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid?
The IUPAC name of 2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid (CID 53482079) is 2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid?
The canonical SMILES for 2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid is Cc1c(CC(=O)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid?
The InChIKey is FFGXPODVZOVSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-5-6(3-9(12)13)2-7(10)4-8(5)11(14)15/h2,4H,3H2,1H3,(H,12,13).
What are the key properties of 2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid?
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid has a molecular weight of 274.07 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid is sourced from PubChem (CID 53482079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).