(2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one

C12H13NO3 — CID 16743268

IUPAC(2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one
SMILESCOc1ccc2c(c1)C(=O)/C(=N/O)C2(C)C
InChIInChI=1S/C12H13NO3/c1-12(2)9-5-4-7(16-3)6-8(9)10(14)11(12)13-15/h4-6,15H,1-3H3/b13-11-
InChIKeyQEOQPJMRMBOFFQ-QBFSEMIESA-N
MW219.24 g/mol
LogP2.00
Rot. Bonds1

About (2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one

(2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one (PubChem CID 16743268) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one
PubChem CID16743268
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one
SMILESCOc1ccc2c(c1)C(=O)/C(=N/O)C2(C)C
InChIInChI=1S/C12H13NO3/c1-12(2)9-5-4-7(16-3)6-8(9)10(14)11(12)13-15/h4-6,15H,1-3H3/b13-11-
InChIKeyQEOQPJMRMBOFFQ-QBFSEMIESA-N
XLogP2.00
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

6-methoxy-3,3-dimethyl-2-nitroso-2H-inden-1-one
CID 91565922
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CID 134375586
(2E)-2-hydroxyimino-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6412519
2,3-dibromo-6-methoxyinden-1-one
CID 170703221
2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one
CID 130407306
7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione
CID 21428660
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
2-bromo-6-methoxyanthracene-9,10-dione
CID 138963377
3-fluoro-6-methoxy-3-methyl-1,2-dihydroindene
CID 84718386
2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one
CID 11955883
8-methoxy-5,5-dimethyl-2,3-dihydro-1H-3-benzazepin-4-one
CID 168876558
3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 13096425

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one?
The IUPAC name of (2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one (CID 16743268) is (2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one.
What is the SMILES notation for (2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one?
The canonical SMILES for (2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one is COc1ccc2c(c1)C(=O)/C(=N/O)C2(C)C.
What is the InChIKey of (2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one?
The InChIKey is QEOQPJMRMBOFFQ-QBFSEMIESA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(2)9-5-4-7(16-3)6-8(9)10(14)11(12)13-15/h4-6,15H,1-3H3/b13-11-.
What are the key properties of (2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one?
(2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one has a molecular weight of 219.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-6-methoxy-3,3-dimethylinden-1-one is sourced from PubChem (CID 16743268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).