1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide

C13H13NO3 — CID 141385097

IUPAC1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide
SMILESCC1(C)C(=O)C(C(N)=O)=C(O)c2ccccc21
InChIInChI=1S/C13H13NO3/c1-13(2)8-6-4-3-5-7(8)10(15)9(11(13)16)12(14)17/h3-6,15H,1-2H3,(H2,14,17)
InChIKeyCLONGAJLQUIZPT-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.30
Rot. Bonds1

About 1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide

1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide (PubChem CID 141385097) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide.

Molecular Properties

Compound Name1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide
PubChem CID141385097
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide
SMILESCC1(C)C(=O)C(C(N)=O)=C(O)c2ccccc21
InChIInChI=1S/C13H13NO3/c1-13(2)8-6-4-3-5-7(8)10(15)9(11(13)16)12(14)17/h3-6,15H,1-2H3,(H2,14,17)
InChIKeyCLONGAJLQUIZPT-UHFFFAOYSA-N
XLogP1.30
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid
CID 68871004
ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate
CID 67099405
(4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58857076
1-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 165163286
1-oxo-3-propan-2-ylindene-2-carboxamide
CID 86254260
1,1-dimethylindene-2-carboxamide
CID 174388236
benzene-1,4-dicarboxamide;isoindole-1,3-dione
CID 18786708
carbanide;bis(9,9-dimethylfluoren-4-ol);titanium(2+)
CID 59317562
1,1-dimethyl-4-phenyl-3-propylnaphthalen-2-one
CID 132604356
[(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate
CID 95240377
10-fluoren-9-ylidene-9,9-dimethylanthracene
CID 10832973
(4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 101229446

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide?
The IUPAC name of 1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide (CID 141385097) is 1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide.
What is the SMILES notation for 1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide?
The canonical SMILES for 1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide is CC1(C)C(=O)C(C(N)=O)=C(O)c2ccccc21.
What is the InChIKey of 1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide?
The InChIKey is CLONGAJLQUIZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-13(2)8-6-4-3-5-7(8)10(15)9(11(13)16)12(14)17/h3-6,15H,1-2H3,(H2,14,17).
What are the key properties of 1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide?
1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide has a molecular weight of 231.25 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide is sourced from PubChem (CID 141385097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).