1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide

C14H14ClNO3 — CID 3733960

IUPAC1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide
SMILESC[N+]([O-])=CC1C(=O)CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C14H14ClNO3/c1-16(19)8-12-13(17)6-10(7-14(12)18)9-2-4-11(15)5-3-9/h2-5,8,10,12H,6-7H2,1H3
InChIKeyWEBMGAZCKQCSOT-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.18
Rot. Bonds2

About 1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide

1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide (PubChem CID 3733960) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide
PubChem CID3733960
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide
SMILESC[N+]([O-])=CC1C(=O)CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C14H14ClNO3/c1-16(19)8-12-13(17)6-10(7-14(12)18)9-2-4-11(15)5-3-9/h2-5,8,10,12H,6-7H2,1H3
InChIKeyWEBMGAZCKQCSOT-UHFFFAOYSA-N
XLogP2.18
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide?
The IUPAC name of 1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide (CID 3733960) is 1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide is C[N+]([O-])=CC1C(=O)CC(c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide?
The InChIKey is WEBMGAZCKQCSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-16(19)8-12-13(17)6-10(7-14(12)18)9-2-4-11(15)5-3-9/h2-5,8,10,12H,6-7H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide?
1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide has a molecular weight of 279.72 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2,6-dioxocyclohexyl]-N-methylmethanimine oxide is sourced from PubChem (CID 3733960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).