[2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate

C17H11NO6 — CID 141356088

IUPAC[2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate
SMILESCC(=O)OC1(c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11NO6/c1-10(19)24-17(11-5-4-6-12(9-11)18(22)23)15(20)13-7-2-3-8-14(13)16(17)21/h2-9H,1H3
InChIKeyXQXMEXPPFUWVRM-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.43
Rot. Bonds3

About [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate

[2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate (PubChem CID 141356088) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate
PubChem CID141356088
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name[2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate
SMILESCC(=O)OC1(c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11NO6/c1-10(19)24-17(11-5-4-6-12(9-11)18(22)23)15(20)13-7-2-3-8-14(13)16(17)21/h2-9H,1H3
InChIKeyXQXMEXPPFUWVRM-UHFFFAOYSA-N
XLogP2.43
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate?
The IUPAC name of [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate (CID 141356088) is [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate.
What is the SMILES notation for [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate?
The canonical SMILES for [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate is CC(=O)OC1(c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate?
The InChIKey is XQXMEXPPFUWVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c1-10(19)24-17(11-5-4-6-12(9-11)18(22)23)15(20)13-7-2-3-8-14(13)16(17)21/h2-9H,1H3.
What are the key properties of [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate?
[2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate has a molecular weight of 325.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate is sourced from PubChem (CID 141356088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).