(4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one

C14H15NO2 — CID 170208852

IUPAC(4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one
SMILESCCO/N=C1/C(C)=C(C)C(=O)c2ccccc21
InChIInChI=1S/C14H15NO2/c1-4-17-15-13-9(2)10(3)14(16)12-8-6-5-7-11(12)13/h5-8H,4H2,1-3H3/b15-13-
InChIKeyBHGHOGVWGPSZFH-SQFISAMPSA-N
MW229.28 g/mol
LogP2.96
Rot. Bonds2

About (4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one

(4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one (PubChem CID 170208852) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one.

Molecular Properties

Compound Name(4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one
PubChem CID170208852
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one
SMILESCCO/N=C1/C(C)=C(C)C(=O)c2ccccc21
InChIInChI=1S/C14H15NO2/c1-4-17-15-13-9(2)10(3)14(16)12-8-6-5-7-11(12)13/h5-8H,4H2,1-3H3/b15-13-
InChIKeyBHGHOGVWGPSZFH-SQFISAMPSA-N
XLogP2.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_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-ethoxyimino-2,3-dimethylnaphthalen-1-one?
The IUPAC name of (4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one (CID 170208852) is (4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one.
What is the SMILES notation for (4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one?
The canonical SMILES for (4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one is CCO/N=C1/C(C)=C(C)C(=O)c2ccccc21.
What is the InChIKey of (4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one?
The InChIKey is BHGHOGVWGPSZFH-SQFISAMPSA-N. The full InChI is InChI=1S/C14H15NO2/c1-4-17-15-13-9(2)10(3)14(16)12-8-6-5-7-11(12)13/h5-8H,4H2,1-3H3/b15-13-.
What are the key properties of (4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one?
(4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one is sourced from PubChem (CID 170208852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).