3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one

C13H11ClN2O4 — CID 2805945

IUPAC3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one
SMILESCN(C)c1cc(-c2cccc([N+](=O)[O-])c2)oc(=O)c1Cl
InChIInChI=1S/C13H11ClN2O4/c1-15(2)10-7-11(20-13(17)12(10)14)8-4-3-5-9(6-8)16(18)19/h3-7H,1-2H3
InChIKeyIQOVBBVGMCBTOB-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.93
Rot. Bonds3

About 3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one

3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one (PubChem CID 2805945) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one.

Molecular Properties

Compound Name3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one
PubChem CID2805945
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one
SMILESCN(C)c1cc(-c2cccc([N+](=O)[O-])c2)oc(=O)c1Cl
InChIInChI=1S/C13H11ClN2O4/c1-15(2)10-7-11(20-13(17)12(10)14)8-4-3-5-9(6-8)16(18)19/h3-7H,1-2H3
InChIKeyIQOVBBVGMCBTOB-UHFFFAOYSA-N
XLogP2.93
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one?
The IUPAC name of 3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one (CID 2805945) is 3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one.
What is the SMILES notation for 3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one?
The canonical SMILES for 3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one is CN(C)c1cc(-c2cccc([N+](=O)[O-])c2)oc(=O)c1Cl.
What is the InChIKey of 3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one?
The InChIKey is IQOVBBVGMCBTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-15(2)10-7-11(20-13(17)12(10)14)8-4-3-5-9(6-8)16(18)19/h3-7H,1-2H3.
What are the key properties of 3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one?
3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one has a molecular weight of 294.69 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one is sourced from PubChem (CID 2805945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).