3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid

C10H11BrN2O4 — CID 65341666

IUPAC3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
SMILESCC(CNc1cc(Br)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11BrN2O4/c1-6(10(14)15)5-12-8-4-7(11)2-3-9(8)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15)
InChIKeyNVZXMWAQRAGXMM-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.49
Rot. Bonds5

About 3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid

3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 65341666) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is 3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
PubChem CID65341666
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
SMILESCC(CNc1cc(Br)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11BrN2O4/c1-6(10(14)15)5-12-8-4-7(11)2-3-9(8)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15)
InChIKeyNVZXMWAQRAGXMM-UHFFFAOYSA-N
XLogP2.49
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.49
H-Bond Donors ≤ 52
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

methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
CID 133388869
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
3-(4-bromo-2-methylanilino)-2-methylpropanoic acid
CID 43538414
(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal
CID 163211562
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430104
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid (CID 65341666) is 3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid is CC(CNc1cc(Br)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is NVZXMWAQRAGXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-6(10(14)15)5-12-8-4-7(11)2-3-9(8)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15).
What are the key properties of 3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid?
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 303.11 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 65341666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).