4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile

C21H16N4O7 — CID 4280332

IUPAC4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOCc1c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)[nH]c(=O)c1C#N
InChIInChI=1S/C21H16N4O7/c1-12-3-4-13(9-18(12)24(27)28)19-8-6-14(32-19)5-7-17-20(25(29)30)16(11-31-2)15(10-22)21(26)23-17/h3-9H,11H2,1-2H3,(H,23,26)
InChIKeyFCQDDHCKPAUYRE-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.95
Rot. Bonds7

About 4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile

4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 4280332) has the molecular formula C21H16N4O7 and a molecular weight of 436.38 g/mol. Its IUPAC name is 4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID4280332
Molecular FormulaC21H16N4O7
Molecular Weight436.38 g/mol
Exact Mass436.10
IUPAC Name4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOCc1c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)[nH]c(=O)c1C#N
InChIInChI=1S/C21H16N4O7/c1-12-3-4-13(9-18(12)24(27)28)19-8-6-14(32-19)5-7-17-20(25(29)30)16(11-31-2)15(10-22)21(26)23-17/h3-9H,11H2,1-2H3,(H,23,26)
InChIKeyFCQDDHCKPAUYRE-UHFFFAOYSA-N
XLogP3.95
TPSA165.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile (CID 4280332) is 4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile is COCc1c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)[nH]c(=O)c1C#N.
What is the InChIKey of 4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is FCQDDHCKPAUYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O7/c1-12-3-4-13(9-18(12)24(27)28)19-8-6-14(32-19)5-7-17-20(25(29)30)16(11-31-2)15(10-22)21(26)23-17/h3-9H,11H2,1-2H3,(H,23,26).
What are the key properties of 4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 436.38 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-6-[2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 4280332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).