(4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one

C12H13NO3 — CID 82242049

IUPAC(4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one
SMILESCc1ccc2c(c1C)OCC/C(=N/O)C2=O
InChIInChI=1S/C12H13NO3/c1-7-3-4-9-11(14)10(13-15)5-6-16-12(9)8(7)2/h3-4,15H,5-6H2,1-2H3/b13-10-
InChIKeyDHRGUYWPUYMEFW-RAXLEYEMSA-N
MW219.24 g/mol
LogP2.10
Rot. Bonds

About (4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one

(4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 82242049) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one
PubChem CID82242049
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one
SMILESCc1ccc2c(c1C)OCC/C(=N/O)C2=O
InChIInChI=1S/C12H13NO3/c1-7-3-4-9-11(14)10(13-15)5-6-16-12(9)8(7)2/h3-4,15H,5-6H2,1-2H3/b13-10-
InChIKeyDHRGUYWPUYMEFW-RAXLEYEMSA-N
XLogP2.10
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one (CID 82242049) is (4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one is Cc1ccc2c(c1C)OCC/C(=N/O)C2=O.
What is the InChIKey of (4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is DHRGUYWPUYMEFW-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-3-4-9-11(14)10(13-15)5-6-16-12(9)8(7)2/h3-4,15H,5-6H2,1-2H3/b13-10-.
What are the key properties of (4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one?
(4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 219.24 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-hydroxyimino-8,9-dimethyl-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 82242049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).