4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione

C16H19NO3 — CID 90713148

IUPAC4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione
SMILESCONC1(CC=C(C)C)C(=O)CC(=O)c2ccccc21
InChIInChI=1S/C16H19NO3/c1-11(2)8-9-16(17-20-3)13-7-5-4-6-12(13)14(18)10-15(16)19/h4-8,17H,9-10H2,1-3H3
InChIKeyZGODLZXFVMILTN-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.54
Rot. Bonds4

About 4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione

4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione (PubChem CID 90713148) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione.

Molecular Properties

Compound Name4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione
PubChem CID90713148
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione
SMILESCONC1(CC=C(C)C)C(=O)CC(=O)c2ccccc21
InChIInChI=1S/C16H19NO3/c1-11(2)8-9-16(17-20-3)13-7-5-4-6-12(13)14(18)10-15(16)19/h4-8,17H,9-10H2,1-3H3
InChIKeyZGODLZXFVMILTN-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione
CID 90784140
7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
CID 46909958
3,3-bis(3-methylbut-2-enyl)-1,2-dihydroindene
CID 91599532
5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 24749109
(4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
CID 91281159
methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate
CID 138977187
methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 10756699
(3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 24859770
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 101118448
methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 12699393
[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate
CID 89397450

Frequently Asked Questions

What is the IUPAC name of 4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione?
The IUPAC name of 4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione (CID 90713148) is 4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione.
What is the SMILES notation for 4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione?
The canonical SMILES for 4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione is CONC1(CC=C(C)C)C(=O)CC(=O)c2ccccc21.
What is the InChIKey of 4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione?
The InChIKey is ZGODLZXFVMILTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(2)8-9-16(17-20-3)13-7-5-4-6-12(13)14(18)10-15(16)19/h4-8,17H,9-10H2,1-3H3.
What are the key properties of 4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione?
4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione has a molecular weight of 273.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione is sourced from PubChem (CID 90713148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).