2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid

C10H12N2O6 — CID 114089673

IUPAC2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid
SMILESCOCCCOc1cc(C(=O)O)c([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N2O6/c1-17-3-2-4-18-9-5-7(10(13)14)8(6-11-9)12(15)16/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyGEWOHGQVYKMQAV-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.10
Rot. Bonds7

About 2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid

2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid (PubChem CID 114089673) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid
PubChem CID114089673
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid
SMILESCOCCCOc1cc(C(=O)O)c([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N2O6/c1-17-3-2-4-18-9-5-7(10(13)14)8(6-11-9)12(15)16/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyGEWOHGQVYKMQAV-UHFFFAOYSA-N
XLogP1.10
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-nitropyridine-4-carboxylic acid
CID 105451249
5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid
CID 114089663
methyl 5-amino-2-(2-methoxyethoxy)pyridine-4-carboxylate;methyl 2-(2-methoxyethoxy)-5-nitropyridine-4-carboxylate
CID 159122898
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid
CID 112741285
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560497
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
4-(3-methoxypropoxy)-6-methylpyridine-3-carboxylic acid
CID 81225924
2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid
CID 114089930

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid?
The IUPAC name of 2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid (CID 114089673) is 2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid is COCCCOc1cc(C(=O)O)c([N+](=O)[O-])cn1.
What is the InChIKey of 2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid?
The InChIKey is GEWOHGQVYKMQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-17-3-2-4-18-9-5-7(10(13)14)8(6-11-9)12(15)16/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid?
2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid has a molecular weight of 256.21 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid is sourced from PubChem (CID 114089673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).