2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione

C22H19NO6 — CID 142952432

IUPAC2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione
SMILESCC1CCC(c2ccc(C(=O)C3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)OC1
InChIInChI=1S/C22H19NO6/c1-12-5-10-17(29-11-12)13-6-8-14(9-7-13)20(24)19-21(25)15-3-2-4-16(23(27)28)18(15)22(19)26/h2-4,6-9,12,17,19H,5,10-11H2,1H3
InChIKeyXZMPTWCNCFALRR-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.96
Rot. Bonds4

About 2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione

2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione (PubChem CID 142952432) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione.

Molecular Properties

Compound Name2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione
PubChem CID142952432
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione
SMILESCC1CCC(c2ccc(C(=O)C3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)OC1
InChIInChI=1S/C22H19NO6/c1-12-5-10-17(29-11-12)13-6-8-14(9-7-13)20(24)19-21(25)15-3-2-4-16(23(27)28)18(15)22(19)26/h2-4,6-9,12,17,19H,5,10-11H2,1H3
InChIKeyXZMPTWCNCFALRR-UHFFFAOYSA-N
XLogP3.96
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.96
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-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione with MolForge

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Related Compounds

4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione
CID 21350065
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate
CID 20754883
CID 157266771
CID 157266771
3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
CID 22719036
5-methyl-2-(4-methylphenyl)oxane
CID 23520509
2-hydroxy-4-nitro-2,3-dihydroinden-1-one
CID 154380962
3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione
CID 44518528
2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one
CID 2835702
(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one
CID 98236510
4-nitro-2-benzofuran-1,3-dione
CID 21631
2-(4-fluorobenzoyl)indene-1,3-dione
CID 122369754

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione?
The IUPAC name of 2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione (CID 142952432) is 2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione.
What is the SMILES notation for 2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione?
The canonical SMILES for 2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione is CC1CCC(c2ccc(C(=O)C3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)OC1.
What is the InChIKey of 2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione?
The InChIKey is XZMPTWCNCFALRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c1-12-5-10-17(29-11-12)13-6-8-14(9-7-13)20(24)19-21(25)15-3-2-4-16(23(27)28)18(15)22(19)26/h2-4,6-9,12,17,19H,5,10-11H2,1H3.
What are the key properties of 2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione?
2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione has a molecular weight of 393.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione is sourced from PubChem (CID 142952432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).