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

C12H16BrN3O4 — CID 115430155

IUPAC2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ncc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16BrN3O4/c1-3-12(4-2,11(17)18)7-15-10-9(16(19)20)5-8(13)6-14-10/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyTWCKMSOVCMUUMW-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.06
Rot. Bonds7

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

2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 115430155) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID115430155
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ncc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16BrN3O4/c1-3-12(4-2,11(17)18)7-15-10-9(16(19)20)5-8(13)6-14-10/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyTWCKMSOVCMUUMW-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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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid (CID 115430155) is 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNc1ncc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is TWCKMSOVCMUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-3-12(4-2,11(17)18)7-15-10-9(16(19)20)5-8(13)6-14-10/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(5-bromo-3-nitro-2-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-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).