methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate

C13H18BrN3O4 — CID 133350091

IUPACmethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H18BrN3O4/c1-12(2,11(18)21-5)13(3,4)16-10-9(14)6-8(7-15-10)17(19)20/h6-7H,1-5H3,(H,15,16)
InChIKeyAREPDGOIWQXOHV-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.14
Rot. Bonds5

About methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate

methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate (PubChem CID 133350091) has the molecular formula C13H18BrN3O4 and a molecular weight of 360.21 g/mol. Its IUPAC name is methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate
PubChem CID133350091
Molecular FormulaC13H18BrN3O4
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Namemethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H18BrN3O4/c1-12(2,11(18)21-5)13(3,4)16-10-9(14)6-8(7-15-10)17(19)20/h6-7H,1-5H3,(H,15,16)
InChIKeyAREPDGOIWQXOHV-UHFFFAOYSA-N
XLogP3.14
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
3-bromo-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine
CID 79535520
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate
CID 133350071
2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83205044
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-diethylacetamide
CID 112696597
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide
CID 79535237
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113415973
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 113410745
methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
CID 62099894
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate?
The IUPAC name of methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate (CID 133350091) is methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate.
What is the SMILES notation for methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate?
The canonical SMILES for methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate is COC(=O)C(C)(C)C(C)(C)Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate?
The InChIKey is AREPDGOIWQXOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4/c1-12(2,11(18)21-5)13(3,4)16-10-9(14)6-8(7-15-10)17(19)20/h6-7H,1-5H3,(H,15,16).
What are the key properties of methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate?
methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate has a molecular weight of 360.21 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate is sourced from PubChem (CID 133350091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).