1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone

C13H15NO4 — CID 21132757

IUPAC1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2c(c1)C(C)(C)CCO2
InChIInChI=1S/C13H15NO4/c1-8(15)9-6-10-12(11(7-9)14(16)17)18-5-4-13(10,2)3/h6-7H,4-5H2,1-3H3
InChIKeyQJBZSYPNWZTUTB-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.86
Rot. Bonds2

About 1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone

1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone (PubChem CID 21132757) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone.

Molecular Properties

Compound Name1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone
PubChem CID21132757
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2c(c1)C(C)(C)CCO2
InChIInChI=1S/C13H15NO4/c1-8(15)9-6-10-12(11(7-9)14(16)17)18-5-4-13(10,2)3/h6-7H,4-5H2,1-3H3
InChIKeyQJBZSYPNWZTUTB-UHFFFAOYSA-N
XLogP2.86
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone?
The IUPAC name of 1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone (CID 21132757) is 1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone.
What is the SMILES notation for 1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone?
The canonical SMILES for 1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c2c(c1)C(C)(C)CCO2.
What is the InChIKey of 1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone?
The InChIKey is QJBZSYPNWZTUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(15)9-6-10-12(11(7-9)14(16)17)18-5-4-13(10,2)3/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone?
1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone has a molecular weight of 249.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone is sourced from PubChem (CID 21132757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).