3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one

C17H15N3O6 — CID 22122698

IUPAC3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one
SMILESCC1=C(n2cccc([N+](=O)[O-])c2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C17H15N3O6/c1-10-15(18-8-4-5-13(16(18)21)20(24)25)12-9-11(19(22)23)6-7-14(12)26-17(10,2)3/h4-9H,1-3H3
InChIKeyHJDUVDSZXOWUFN-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.12
Rot. Bonds3

About 3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one

3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one (PubChem CID 22122698) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is 3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one.

Molecular Properties

Compound Name3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one
PubChem CID22122698
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one
SMILESCC1=C(n2cccc([N+](=O)[O-])c2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C17H15N3O6/c1-10-15(18-8-4-5-13(16(18)21)20(24)25)12-9-11(19(22)23)6-7-14(12)26-17(10,2)3/h4-9H,1-3H3
InChIKeyHJDUVDSZXOWUFN-UHFFFAOYSA-N
XLogP3.12
TPSA117.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
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-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one?
The IUPAC name of 3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one (CID 22122698) is 3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one.
What is the SMILES notation for 3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one?
The canonical SMILES for 3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one is CC1=C(n2cccc([N+](=O)[O-])c2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C.
What is the InChIKey of 3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one?
The InChIKey is HJDUVDSZXOWUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-10-15(18-8-4-5-13(16(18)21)20(24)25)12-9-11(19(22)23)6-7-14(12)26-17(10,2)3/h4-9H,1-3H3.
What are the key properties of 3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one?
3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one has a molecular weight of 357.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one is sourced from PubChem (CID 22122698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).