(2S)-2-acetyl-4-nitroindene-1,3-dione

C11H7NO5 — CID 98043074

IUPAC(2S)-2-acetyl-4-nitroindene-1,3-dione
SMILESCC(=O)[C@H]1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H7NO5/c1-5(13)8-10(14)6-3-2-4-7(12(16)17)9(6)11(8)15/h2-4,8H,1H3/t8-/m0/s1
InChIKeyOSZUSQXEYYPINX-QMMMGPOBSA-N
MW233.18 g/mol
LogP1.18
Rot. Bonds2

About (2S)-2-acetyl-4-nitroindene-1,3-dione

(2S)-2-acetyl-4-nitroindene-1,3-dione (PubChem CID 98043074) has the molecular formula C11H7NO5 and a molecular weight of 233.18 g/mol. Its IUPAC name is (2S)-2-acetyl-4-nitroindene-1,3-dione.

Molecular Properties

Compound Name(2S)-2-acetyl-4-nitroindene-1,3-dione
PubChem CID98043074
Molecular FormulaC11H7NO5
Molecular Weight233.18 g/mol
Exact Mass233.03
IUPAC Name(2S)-2-acetyl-4-nitroindene-1,3-dione
SMILESCC(=O)[C@H]1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H7NO5/c1-5(13)8-10(14)6-3-2-4-7(12(16)17)9(6)11(8)15/h2-4,8H,1H3/t8-/m0/s1
InChIKeyOSZUSQXEYYPINX-QMMMGPOBSA-N
XLogP1.18
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one
CID 98236510
2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one
CID 2835702
4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione
CID 21350065
2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione
CID 142952432
2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
CID 2835737
2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
CID 2835728
4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 11836219
tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate
CID 20754883
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606
(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione
CID 98552878
4-nitro-2-benzofuran-1,3-dione
CID 21631
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyl-4-nitroindene-1,3-dione?
The IUPAC name of (2S)-2-acetyl-4-nitroindene-1,3-dione (CID 98043074) is (2S)-2-acetyl-4-nitroindene-1,3-dione.
What is the SMILES notation for (2S)-2-acetyl-4-nitroindene-1,3-dione?
The canonical SMILES for (2S)-2-acetyl-4-nitroindene-1,3-dione is CC(=O)[C@H]1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (2S)-2-acetyl-4-nitroindene-1,3-dione?
The InChIKey is OSZUSQXEYYPINX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H7NO5/c1-5(13)8-10(14)6-3-2-4-7(12(16)17)9(6)11(8)15/h2-4,8H,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-acetyl-4-nitroindene-1,3-dione?
(2S)-2-acetyl-4-nitroindene-1,3-dione has a molecular weight of 233.18 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyl-4-nitroindene-1,3-dione is sourced from PubChem (CID 98043074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).