2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid

C11H14BrN3O4 — CID 113420599

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCc1c([N+](=O)[O-])cnc(N(C)C(C)(C)C(=O)O)c1Br
InChIInChI=1S/C11H14BrN3O4/c1-6-7(15(18)19)5-13-9(8(6)12)14(4)11(2,3)10(16)17/h5H,1-4H3,(H,16,17)
InChIKeyQEICDZPRUMCOQI-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.36
Rot. Bonds4

About 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid (PubChem CID 113420599) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
PubChem CID113420599
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCc1c([N+](=O)[O-])cnc(N(C)C(C)(C)C(=O)O)c1Br
InChIInChI=1S/C11H14BrN3O4/c1-6-7(15(18)19)5-13-9(8(6)12)14(4)11(2,3)10(16)17/h5H,1-4H3,(H,16,17)
InChIKeyQEICDZPRUMCOQI-UHFFFAOYSA-N
XLogP2.36
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
CID 66278047
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 104507474
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid
CID 104507417
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104507415
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile
CID 104507530
2-methyl-2-[methyl-(6-nitro-3-pyridinyl)amino]propanoic acid
CID 62819256
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 104507531
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 114144430
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid (CID 113420599) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid is Cc1c([N+](=O)[O-])cnc(N(C)C(C)(C)C(=O)O)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is QEICDZPRUMCOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-6-7(15(18)19)5-13-9(8(6)12)14(4)11(2,3)10(16)17/h5H,1-4H3,(H,16,17).
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 332.15 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 113420599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).