3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid

C21H15N3O7 — CID 4593819

IUPAC3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid
SMILESCOCc1c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(C(=O)O)c3)o2)[nH]c(=O)c1C#N
InChIInChI=1S/C21H15N3O7/c1-30-11-16-15(10-22)20(25)23-17(19(16)24(28)29)7-5-14-6-8-18(31-14)12-3-2-4-13(9-12)21(26)27/h2-9H,11H2,1H3,(H,23,25)(H,26,27)
InChIKeySLJCIXAWIMLJQL-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.43
Rot. Bonds7

About 3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid

3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid (PubChem CID 4593819) has the molecular formula C21H15N3O7 and a molecular weight of 421.37 g/mol. Its IUPAC name is 3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid
PubChem CID4593819
Molecular FormulaC21H15N3O7
Molecular Weight421.37 g/mol
Exact Mass421.09
IUPAC Name3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid
SMILESCOCc1c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(C(=O)O)c3)o2)[nH]c(=O)c1C#N
InChIInChI=1S/C21H15N3O7/c1-30-11-16-15(10-22)20(25)23-17(19(16)24(28)29)7-5-14-6-8-18(31-14)12-3-2-4-13(9-12)21(26)27/h2-9H,11H2,1H3,(H,23,25)(H,26,27)
InChIKeySLJCIXAWIMLJQL-UHFFFAOYSA-N
XLogP3.43
TPSA159.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid (CID 4593819) is 3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid is COCc1c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(C(=O)O)c3)o2)[nH]c(=O)c1C#N.
What is the InChIKey of 3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid?
The InChIKey is SLJCIXAWIMLJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O7/c1-30-11-16-15(10-22)20(25)23-17(19(16)24(28)29)7-5-14-6-8-18(31-14)12-3-2-4-13(9-12)21(26)27/h2-9H,11H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid?
3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid has a molecular weight of 421.37 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[5-cyano-4-(methoxymethyl)-3-nitro-6-oxo-1H-pyridin-2-yl]ethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 4593819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).