1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone

C19H19NO2 — CID 87782327

IUPAC1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3c(c2)C(C)(C)C/C3=N\O)c1
InChIInChI=1S/C19H19NO2/c1-12(21)13-5-4-6-14(9-13)15-7-8-16-17(10-15)19(2,3)11-18(16)20-22/h4-10,22H,11H2,1-3H3/b20-18+
InChIKeyMHSMFZBGUBGAEJ-CZIZESTLSA-N
MW293.37 g/mol
LogP4.42
Rot. Bonds2

About 1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone

1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone (PubChem CID 87782327) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone
PubChem CID87782327
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3c(c2)C(C)(C)C/C3=N\O)c1
InChIInChI=1S/C19H19NO2/c1-12(21)13-5-4-6-14(9-13)15-7-8-16-17(10-15)19(2,3)11-18(16)20-22/h4-10,22H,11H2,1-3H3/b20-18+
InChIKeyMHSMFZBGUBGAEJ-CZIZESTLSA-N
XLogP4.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one
CID 69039120
(NE)-N-[3,3-dimethyl-5-(4-methylphenyl)-2H-inden-1-ylidene]hydroxylamine
CID 87781364
N-[5-(3-methoxyphenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine
CID 173159216
4-(3-acetylphenyl)benzenediazonium
CID 175218117
1-[3-(4-propan-2-ylphenyl)phenyl]ethanone
CID 61034135
5-(3-acetylphenyl)-2-hydroxybenzaldehyde
CID 53220389
1-[3-(3-chlorophenyl)phenyl]ethanone
CID 4304570
1-[3-(4-fluoro-3-hydroxyphenyl)phenyl]ethanone
CID 53219389
2-(3-acetylphenyl)benzoic acid
CID 2756265
1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246
1-azulen-2-ylethanone
CID 15255141
1-[3-(1H-pyrazol-4-yl)phenyl]ethanone
CID 121358272

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone (CID 87782327) is 1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone is CC(=O)c1cccc(-c2ccc3c(c2)C(C)(C)C/C3=N\O)c1.
What is the InChIKey of 1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone?
The InChIKey is MHSMFZBGUBGAEJ-CZIZESTLSA-N. The full InChI is InChI=1S/C19H19NO2/c1-12(21)13-5-4-6-14(9-13)15-7-8-16-17(10-15)19(2,3)11-18(16)20-22/h4-10,22H,11H2,1-3H3/b20-18+.
What are the key properties of 1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone?
1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone has a molecular weight of 293.37 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1E)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]phenyl]ethanone is sourced from PubChem (CID 87782327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).