4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide

C17H12N2O6 — CID 2089314

IUPAC4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide
SMILESCc1cc(=O)oc2cc(Oc3ccc(C(N)=O)cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C17H12N2O6/c1-9-6-16(20)25-15-8-11(3-4-12(9)15)24-14-5-2-10(17(18)21)7-13(14)19(22)23/h2-8H,1H3,(H2,18,21)
InChIKeyMUPMTBWEOFEVNA-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.90
Rot. Bonds4

About 4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide

4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide (PubChem CID 2089314) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide
PubChem CID2089314
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide
SMILESCc1cc(=O)oc2cc(Oc3ccc(C(N)=O)cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C17H12N2O6/c1-9-6-16(20)25-15-8-11(3-4-12(9)15)24-14-5-2-10(17(18)21)7-13(14)19(22)23/h2-8H,1H3,(H2,18,21)
InChIKeyMUPMTBWEOFEVNA-UHFFFAOYSA-N
XLogP2.90
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide?
The IUPAC name of 4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide (CID 2089314) is 4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide.
What is the SMILES notation for 4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide?
The canonical SMILES for 4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide is Cc1cc(=O)oc2cc(Oc3ccc(C(N)=O)cc3[N+](=O)[O-])ccc12.
What is the InChIKey of 4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide?
The InChIKey is MUPMTBWEOFEVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c1-9-6-16(20)25-15-8-11(3-4-12(9)15)24-14-5-2-10(17(18)21)7-13(14)19(22)23/h2-8H,1H3,(H2,18,21).
What are the key properties of 4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide?
4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide has a molecular weight of 340.29 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide is sourced from PubChem (CID 2089314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).