4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran

C13H15NO3 — CID 10933375

IUPAC4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran
SMILESCC1=C(C)CC(c2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C13H15NO3/c1-9-7-13(17-8-10(9)2)11-3-5-12(6-4-11)14(15)16/h3-6,13H,7-8H2,1-2H3
InChIKeyRZZYVFBHPJBNIA-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.39
Rot. Bonds2

About 4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran

4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran (PubChem CID 10933375) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran
PubChem CID10933375
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran
SMILESCC1=C(C)CC(c2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C13H15NO3/c1-9-7-13(17-8-10(9)2)11-3-5-12(6-4-11)14(15)16/h3-6,13H,7-8H2,1-2H3
InChIKeyRZZYVFBHPJBNIA-UHFFFAOYSA-N
XLogP3.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
The IUPAC name of 4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran (CID 10933375) is 4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran.
What is the SMILES notation for 4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
The canonical SMILES for 4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran is CC1=C(C)CC(c2ccc([N+](=O)[O-])cc2)OC1.
What is the InChIKey of 4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
The InChIKey is RZZYVFBHPJBNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-7-13(17-8-10(9)2)11-3-5-12(6-4-11)14(15)16/h3-6,13H,7-8H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran has a molecular weight of 233.27 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran is sourced from PubChem (CID 10933375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).