(2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate

C18H11NO6 — CID 591456

IUPAC(2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate
SMILESCC(=O)C1=C(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2C1=O
InChIInChI=1S/C18H11NO6/c1-10(20)15-16(21)13-4-2-3-5-14(13)17(15)25-18(22)11-6-8-12(9-7-11)19(23)24/h2-9H,1H3
InChIKeyKVGWNDWTDIFTQA-UHFFFAOYSA-N
MW337.29 g/mol
LogP2.95
Rot. Bonds4

About (2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate

(2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate (PubChem CID 591456) has the molecular formula C18H11NO6 and a molecular weight of 337.29 g/mol. Its IUPAC name is (2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate
PubChem CID591456
Molecular FormulaC18H11NO6
Molecular Weight337.29 g/mol
Exact Mass337.06
IUPAC Name(2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate
SMILESCC(=O)C1=C(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2C1=O
InChIInChI=1S/C18H11NO6/c1-10(20)15-16(21)13-4-2-3-5-14(13)17(15)25-18(22)11-6-8-12(9-7-11)19(23)24/h2-9H,1H3
InChIKeyKVGWNDWTDIFTQA-UHFFFAOYSA-N
XLogP2.95
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', '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

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(4-benzoylphenyl) 4-nitrobenzoate
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(2-bromophenyl) 4-nitrobenzoate
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ethane;1-(4-nitrophenyl)ethanone
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[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
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propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
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(2-acetyl-5-methylphenyl) 4-nitrobenzoate
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CID 11197556

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate?
The IUPAC name of (2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate (CID 591456) is (2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate.
What is the SMILES notation for (2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate?
The canonical SMILES for (2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate is CC(=O)C1=C(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2C1=O.
What is the InChIKey of (2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate?
The InChIKey is KVGWNDWTDIFTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO6/c1-10(20)15-16(21)13-4-2-3-5-14(13)17(15)25-18(22)11-6-8-12(9-7-11)19(23)24/h2-9H,1H3.
What are the key properties of (2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate?
(2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate has a molecular weight of 337.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate is sourced from PubChem (CID 591456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).