2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid

C10H13N3O4 — CID 79792047

IUPAC2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid
SMILESCCC(C)(Nc1ccc([N+](=O)[O-])nc1)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-3-10(2,9(14)15)12-7-4-5-8(11-6-7)13(16)17/h4-6,12H,3H2,1-2H3,(H,14,15)
InChIKeyUGQXYNIQDKXMRB-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.65
Rot. Bonds5

About 2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid

2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid (PubChem CID 79792047) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid
PubChem CID79792047
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid
SMILESCCC(C)(Nc1ccc([N+](=O)[O-])nc1)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-3-10(2,9(14)15)12-7-4-5-8(11-6-7)13(16)17/h4-6,12H,3H2,1-2H3,(H,14,15)
InChIKeyUGQXYNIQDKXMRB-UHFFFAOYSA-N
XLogP1.65
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.65
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-ethyl-2-[(6-nitro-3-pyridinyl)amino]propane-1,3-diol
CID 107866093
3-methyl-3-[(6-nitro-3-pyridinyl)amino]pentan-1-ol
CID 106171127
2-[(6-methoxy-3-pyridinyl)amino]-2-methylbutanoic acid
CID 114987513
2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123
2-[(6-nitro-3-pyridinyl)amino]acetamide
CID 62544384
2-[(6-nitro-3-pyridinyl)amino]-N-propylacetamide
CID 62542575
N,N-diethyl-3-[(6-nitro-3-pyridinyl)amino]propanamide
CID 60968024
4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid
CID 43665841
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
N-methyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 62658550
2-(4-bromoanilino)-2-methylbutanoic acid
CID 60994678
N-benzyl-6-nitropyridin-3-amine
CID 55024435

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid?
The IUPAC name of 2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid (CID 79792047) is 2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid is CCC(C)(Nc1ccc([N+](=O)[O-])nc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid?
The InChIKey is UGQXYNIQDKXMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-3-10(2,9(14)15)12-7-4-5-8(11-6-7)13(16)17/h4-6,12H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid?
2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid has a molecular weight of 239.23 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 79792047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).