2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid

C11H12BrFN2O4 — CID 66110061

IUPAC2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCN(c1cc(F)c(Br)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-11(2,10(16)17)14(3)8-5-7(13)6(12)4-9(8)15(18)19/h4-5H,1-3H3,(H,16,17)
InChIKeyPGVSDFNHRDAZDC-UHFFFAOYSA-N
MW335.13 g/mol
LogP2.80
Rot. Bonds4

About 2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid

2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 66110061) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
PubChem CID66110061
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCN(c1cc(F)c(Br)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-11(2,10(16)17)14(3)8-5-7(13)6(12)4-9(8)15(18)19/h4-5H,1-3H3,(H,16,17)
InChIKeyPGVSDFNHRDAZDC-UHFFFAOYSA-N
XLogP2.80
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819076
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
CID 66111628
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 82846414
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62818856
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 66110858

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid (CID 66110061) is 2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid is CN(c1cc(F)c(Br)cc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is PGVSDFNHRDAZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-11(2,10(16)17)14(3)8-5-7(13)6(12)4-9(8)15(18)19/h4-5H,1-3H3,(H,16,17).
What are the key properties of 2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 335.13 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 66110061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).