6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene

C14H18NO3- — CID 163899879

IUPAC6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene
SMILESCC1=CC=CC(ON([O-])OC2=CC(C)CC=C2)C1
InChIInChI=1S/C14H18NO3/c1-11-5-3-7-13(9-11)17-15(16)18-14-8-4-6-12(2)10-14/h3-5,7-8,10,12-13H,6,9H2,1-2H3/q-1
InChIKeyOHYXYJQAHWZNEM-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.40
Rot. Bonds4

About 6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene

6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene (PubChem CID 163899879) has the molecular formula C14H18NO3- and a molecular weight of 248.30 g/mol. Its IUPAC name is 6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene
PubChem CID163899879
Molecular FormulaC14H18NO3-
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene
SMILESCC1=CC=CC(ON([O-])OC2=CC(C)CC=C2)C1
InChIInChI=1S/C14H18NO3/c1-11-5-3-7-13(9-11)17-15(16)18-14-8-4-6-12(2)10-14/h3-5,7-8,10,12-13H,6,9H2,1-2H3/q-1
InChIKeyOHYXYJQAHWZNEM-UHFFFAOYSA-N
XLogP3.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene?
The IUPAC name of 6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene (CID 163899879) is 6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene.
What is the SMILES notation for 6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene?
The canonical SMILES for 6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene is CC1=CC=CC(ON([O-])OC2=CC(C)CC=C2)C1.
What is the InChIKey of 6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene?
The InChIKey is OHYXYJQAHWZNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO3/c1-11-5-3-7-13(9-11)17-15(16)18-14-8-4-6-12(2)10-14/h3-5,7-8,10,12-13H,6,9H2,1-2H3/q-1.
What are the key properties of 6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene?
6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene has a molecular weight of 248.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(5-methylcyclohexa-2,4-dien-1-yl)oxy-oxidoamino]oxycyclohexa-1,3-diene is sourced from PubChem (CID 163899879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).