2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid

C12H15BrN2O4 — CID 55123358

IUPAC2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
SMILESCCN(c1ccc([N+](=O)[O-])cc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-4-14(12(2,3)11(16)17)10-6-5-8(15(18)19)7-9(10)13/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyBBBYNLBMDDUHHV-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.05
Rot. Bonds5

About 2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid

2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid (PubChem CID 55123358) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
PubChem CID55123358
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
SMILESCCN(c1ccc([N+](=O)[O-])cc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-4-14(12(2,3)11(16)17)10-6-5-8(15(18)19)7-9(10)13/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyBBBYNLBMDDUHHV-UHFFFAOYSA-N
XLogP3.05
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.05
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-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123500
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
2-[ethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 55124080
2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62817082
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid
CID 62818391
N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900661
2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid
CID 107926645
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
CID 103012700

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid (CID 55123358) is 2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid is CCN(c1ccc([N+](=O)[O-])cc1Br)C(C)(C)C(=O)O.
What is the InChIKey of 2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid?
The InChIKey is BBBYNLBMDDUHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-4-14(12(2,3)11(16)17)10-6-5-8(15(18)19)7-9(10)13/h5-7H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid?
2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid has a molecular weight of 331.17 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 55123358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).