7-(2,4-dinitrophenoxy)-4-methylchromen-2-one

C16H10N2O7 — CID 3121201

IUPAC7-(2,4-dinitrophenoxy)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C16H10N2O7/c1-9-6-16(19)25-15-8-11(3-4-12(9)15)24-14-5-2-10(17(20)21)7-13(14)18(22)23/h2-8H,1H3
InChIKeyCHCWRLPZTULFBO-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.71
Rot. Bonds4

About 7-(2,4-dinitrophenoxy)-4-methylchromen-2-one

7-(2,4-dinitrophenoxy)-4-methylchromen-2-one (PubChem CID 3121201) has the molecular formula C16H10N2O7 and a molecular weight of 342.26 g/mol. Its IUPAC name is 7-(2,4-dinitrophenoxy)-4-methylchromen-2-one.

Molecular Properties

Compound Name7-(2,4-dinitrophenoxy)-4-methylchromen-2-one
PubChem CID3121201
Molecular FormulaC16H10N2O7
Molecular Weight342.26 g/mol
Exact Mass342.05
IUPAC Name7-(2,4-dinitrophenoxy)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C16H10N2O7/c1-9-6-16(19)25-15-8-11(3-4-12(9)15)24-14-5-2-10(17(20)21)7-13(14)18(22)23/h2-8H,1H3
InChIKeyCHCWRLPZTULFBO-UHFFFAOYSA-N
XLogP3.71
TPSA125.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.71
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 7-(2,4-dinitrophenoxy)-4-methylchromen-2-one?
The IUPAC name of 7-(2,4-dinitrophenoxy)-4-methylchromen-2-one (CID 3121201) is 7-(2,4-dinitrophenoxy)-4-methylchromen-2-one.
What is the SMILES notation for 7-(2,4-dinitrophenoxy)-4-methylchromen-2-one?
The canonical SMILES for 7-(2,4-dinitrophenoxy)-4-methylchromen-2-one is Cc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12.
What is the InChIKey of 7-(2,4-dinitrophenoxy)-4-methylchromen-2-one?
The InChIKey is CHCWRLPZTULFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O7/c1-9-6-16(19)25-15-8-11(3-4-12(9)15)24-14-5-2-10(17(20)21)7-13(14)18(22)23/h2-8H,1H3.
What are the key properties of 7-(2,4-dinitrophenoxy)-4-methylchromen-2-one?
7-(2,4-dinitrophenoxy)-4-methylchromen-2-one has a molecular weight of 342.26 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dinitrophenoxy)-4-methylchromen-2-one is sourced from PubChem (CID 3121201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).