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

C12H16BrN3O4 — CID 103519009

IUPAC2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1c(Br)cncc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16BrN3O4/c1-3-12(4-2,11(17)18)7-15-10-8(13)5-14-6-9(10)16(19)20/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyMZDJCOLJFLJMIE-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.06
Rot. Bonds7

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

2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 103519009) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID103519009
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1c(Br)cncc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16BrN3O4/c1-3-12(4-2,11(17)18)7-15-10-8(13)5-14-6-9(10)16(19)20/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyMZDJCOLJFLJMIE-UHFFFAOYSA-N
XLogP3.06
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.06
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-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 115430155
1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106253550
2-[(3-bromo-5-nitro-4-pyridinyl)amino]-N-propylacetamide
CID 103877884
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
CID 103518872
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430104
1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 103519000
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
CID 103877894
2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 115430143
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid (CID 103519009) is 2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNc1c(Br)cncc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is MZDJCOLJFLJMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-3-12(4-2,11(17)18)7-15-10-8(13)5-14-6-9(10)16(19)20/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 346.18 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 103519009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).