3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid

C13H18BrN3O4 — CID 104507474

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCc1c([N+](=O)[O-])cnc(NC(C)(C)C(C)(C)C(=O)O)c1Br
InChIInChI=1S/C13H18BrN3O4/c1-7-8(17(20)21)6-15-10(9(7)14)16-13(4,5)12(2,3)11(18)19/h6H,1-5H3,(H,15,16)(H,18,19)
InChIKeyMACHNVARUAATSF-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.36
Rot. Bonds5

About 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 104507474) has the molecular formula C13H18BrN3O4 and a molecular weight of 360.21 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID104507474
Molecular FormulaC13H18BrN3O4
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCc1c([N+](=O)[O-])cnc(NC(C)(C)C(C)(C)C(=O)O)c1Br
InChIInChI=1S/C13H18BrN3O4/c1-7-8(17(20)21)6-15-10(9(7)14)16-13(4,5)12(2,3)11(18)19/h6H,1-5H3,(H,15,16)(H,18,19)
InChIKeyMACHNVARUAATSF-UHFFFAOYSA-N
XLogP3.36
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104507415
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 104508299
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 103469988
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447
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
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 113420599
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 104507787

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid (CID 104507474) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid is Cc1c([N+](=O)[O-])cnc(NC(C)(C)C(C)(C)C(=O)O)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is MACHNVARUAATSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4/c1-7-8(17(20)21)6-15-10(9(7)14)16-13(4,5)12(2,3)11(18)19/h6H,1-5H3,(H,15,16)(H,18,19).
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 360.21 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 104507474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).