3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid

C9H11N3O5 — CID 81078858

IUPAC3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid
SMILESCOCC(Nc1ccc([N+](=O)[O-])nc1)C(=O)O
InChIInChI=1S/C9H11N3O5/c1-17-5-7(9(13)14)11-6-2-3-8(10-4-6)12(15)16/h2-4,7,11H,5H2,1H3,(H,13,14)
InChIKeyOSQPFJCEJYASKC-UHFFFAOYSA-N
MW241.20 g/mol
LogP0.50
Rot. Bonds6

About 3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid

3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid (PubChem CID 81078858) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid
PubChem CID81078858
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid
SMILESCOCC(Nc1ccc([N+](=O)[O-])nc1)C(=O)O
InChIInChI=1S/C9H11N3O5/c1-17-5-7(9(13)14)11-6-2-3-8(10-4-6)12(15)16/h2-4,7,11H,5H2,1H3,(H,13,14)
InChIKeyOSQPFJCEJYASKC-UHFFFAOYSA-N
XLogP0.50
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.50
H-Bond Donors ≤ 52
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-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411
2-methyl-6-[(6-nitro-3-pyridinyl)amino]heptanoic acid
CID 65289531
N-methyl-2-[(6-nitro-3-pyridinyl)amino]propanamide
CID 62545034
N-(3-methoxypropyl)-6-nitropyridin-3-amine
CID 60631644
3-methoxy-2-(4-phenylanilino)propanoic acid
CID 103230384
3-methoxy-2-(pyridin-4-ylamino)propanoic acid
CID 81078676
3-methoxy-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 81077962
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
2-[(6-nitro-3-pyridinyl)amino]acetamide
CID 62544384
2-(4-acetylanilino)-3-methoxypropanoic acid
CID 112518179
3-methoxy-2-(4-sulfamoylanilino)propanoic acid
CID 81079040
N-[3-(2-methylpropoxy)propyl]-6-nitropyridin-3-amine
CID 103604292

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid (CID 81078858) is 3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid is COCC(Nc1ccc([N+](=O)[O-])nc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid?
The InChIKey is OSQPFJCEJYASKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-17-5-7(9(13)14)11-6-2-3-8(10-4-6)12(15)16/h2-4,7,11H,5H2,1H3,(H,13,14).
What are the key properties of 3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid?
3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid has a molecular weight of 241.20 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 81078858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).