2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione

C14H15NO3 — CID 123474402

IUPAC2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione
SMILESCOc1cccc(/N=C/C2C(=O)CCCC2=O)c1
InChIInChI=1S/C14H15NO3/c1-18-11-5-2-4-10(8-11)15-9-12-13(16)6-3-7-14(12)17/h2,4-5,8-9,12H,3,6-7H2,1H3/b15-9+
InChIKeyOUTRUDICNFXSHO-OQLLNIDSSA-N
MW245.28 g/mol
LogP2.34
Rot. Bonds3

About 2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione

2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione (PubChem CID 123474402) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione
PubChem CID123474402
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione
SMILESCOc1cccc(/N=C/C2C(=O)CCCC2=O)c1
InChIInChI=1S/C14H15NO3/c1-18-11-5-2-4-10(8-11)15-9-12-13(16)6-3-7-14(12)17/h2,4-5,8-9,12H,3,6-7H2,1H3/b15-9+
InChIKeyOUTRUDICNFXSHO-OQLLNIDSSA-N
XLogP2.34
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione (CID 123474402) is 2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione is COc1cccc(/N=C/C2C(=O)CCCC2=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione?
The InChIKey is OUTRUDICNFXSHO-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15NO3/c1-18-11-5-2-4-10(8-11)15-9-12-13(16)6-3-7-14(12)17/h2,4-5,8-9,12H,3,6-7H2,1H3/b15-9+.
What are the key properties of 2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione?
2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione has a molecular weight of 245.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)iminomethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 123474402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).