2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one

C19H14N2O5 — CID 2835702

IUPAC2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one
SMILESCC(=O)c1cccc(/N=C2\c3cccc([N+](=O)[O-])c3C(=O)C2C(C)=O)c1
InChIInChI=1S/C19H14N2O5/c1-10(22)12-5-3-6-13(9-12)20-18-14-7-4-8-15(21(25)26)17(14)19(24)16(18)11(2)23/h3-9,16H,1-2H3/b20-18+
InChIKeyDBBVMNGLMAGMKA-CZIZESTLSA-N
MW350.33 g/mol
LogP3.32
Rot. Bonds4

About 2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one

2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one (PubChem CID 2835702) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one.

Molecular Properties

Compound Name2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one
PubChem CID2835702
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one
SMILESCC(=O)c1cccc(/N=C2\c3cccc([N+](=O)[O-])c3C(=O)C2C(C)=O)c1
InChIInChI=1S/C19H14N2O5/c1-10(22)12-5-3-6-13(9-12)20-18-14-7-4-8-15(21(25)26)17(14)19(24)16(18)11(2)23/h3-9,16H,1-2H3/b20-18+
InChIKeyDBBVMNGLMAGMKA-CZIZESTLSA-N
XLogP3.32
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

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
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 11836219
(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one
CID 98236510
(2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one
CID 6544582
(3-acetylphenyl)-(3-acetylphenyl)imino-oxidoazanium
CID 10978905
4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione
CID 21350065
1-[3-(4-hydroxy-3-nitrophenyl)phenyl]ethanone
CID 53221641
1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone
CID 43509189
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione
CID 142952432

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one?
The IUPAC name of 2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one (CID 2835702) is 2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one.
What is the SMILES notation for 2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one?
The canonical SMILES for 2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one is CC(=O)c1cccc(/N=C2\c3cccc([N+](=O)[O-])c3C(=O)C2C(C)=O)c1.
What is the InChIKey of 2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one?
The InChIKey is DBBVMNGLMAGMKA-CZIZESTLSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-10(22)12-5-3-6-13(9-12)20-18-14-7-4-8-15(21(25)26)17(14)19(24)16(18)11(2)23/h3-9,16H,1-2H3/b20-18+.
What are the key properties of 2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one?
2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one has a molecular weight of 350.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one is sourced from PubChem (CID 2835702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).