[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'}

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Related Compounds

(N-(3-nitrobenzoyl)anilino) acetate
CID 132609377
acetyl acetate;nitrobenzene
CID 172833883
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 134935763
[3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate
CID 3918677
[2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate
CID 71476532
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
[2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 87425010
[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate
CID 89226172
[(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium
CID 14896658
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315

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).