6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile

C16H9N3O5 — CID 133499979

IUPAC6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile
SMILESCc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])c(C#N)n3)ccc12
InChIInChI=1S/C16H9N3O5/c1-9-6-16(20)24-14-7-10(2-3-11(9)14)23-15-5-4-13(19(21)22)12(8-17)18-15/h2-7H,1H3
InChIKeySYVGGVZQDTYYIK-UHFFFAOYSA-N
MW323.26 g/mol
LogP3.07
Rot. Bonds3

About 6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile

6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile (PubChem CID 133499979) has the molecular formula C16H9N3O5 and a molecular weight of 323.26 g/mol. Its IUPAC name is 6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile
PubChem CID133499979
Molecular FormulaC16H9N3O5
Molecular Weight323.26 g/mol
Exact Mass323.05
IUPAC Name6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile
SMILESCc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])c(C#N)n3)ccc12
InChIInChI=1S/C16H9N3O5/c1-9-6-16(20)24-14-7-10(2-3-11(9)14)23-15-5-4-13(19(21)22)12(8-17)18-15/h2-7H,1H3
InChIKeySYVGGVZQDTYYIK-UHFFFAOYSA-N
XLogP3.07
TPSA119.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile (CID 133499979) is 6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile is Cc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])c(C#N)n3)ccc12.
What is the InChIKey of 6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile?
The InChIKey is SYVGGVZQDTYYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O5/c1-9-6-16(20)24-14-7-10(2-3-11(9)14)23-15-5-4-13(19(21)22)12(8-17)18-15/h2-7H,1H3.
What are the key properties of 6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile?
6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile has a molecular weight of 323.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 133499979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).