2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid

C12H10N2O6 — CID 60709413

IUPAC2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid
SMILESCc1ccc(OCc2occc2C(=O)O)c([N+](=O)[O-])n1
InChIInChI=1S/C12H10N2O6/c1-7-2-3-9(11(13-7)14(17)18)20-6-10-8(12(15)16)4-5-19-10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyAIILSFCBAQQXRZ-UHFFFAOYSA-N
MW278.22 g/mol
LogP2.17
Rot. Bonds5

About 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid

2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid (PubChem CID 60709413) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid
PubChem CID60709413
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Name2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid
SMILESCc1ccc(OCc2occc2C(=O)O)c([N+](=O)[O-])n1
InChIInChI=1S/C12H10N2O6/c1-7-2-3-9(11(13-7)14(17)18)20-6-10-8(12(15)16)4-5-19-10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyAIILSFCBAQQXRZ-UHFFFAOYSA-N
XLogP2.17
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
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

methyl 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylate
CID 31120011
2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394454
6-methyl-3-[(4-methylphenyl)methoxy]-2-nitropyridine
CID 2800220
2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394487
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone
CID 4039175
5-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-amine
CID 79775255
N-ethyl-5-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]pyridin-2-amine
CID 62187468
5-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-2-carbaldehyde
CID 113372401
1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone
CID 3501169
1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 60626225
1-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]piperidin-4-one
CID 62098311
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid (CID 60709413) is 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid is Cc1ccc(OCc2occc2C(=O)O)c([N+](=O)[O-])n1.
What is the InChIKey of 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid?
The InChIKey is AIILSFCBAQQXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c1-7-2-3-9(11(13-7)14(17)18)20-6-10-8(12(15)16)4-5-19-10/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid?
2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid has a molecular weight of 278.22 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid is sourced from PubChem (CID 60709413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).