3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione

C13H17NO3 — CID 10704909

IUPAC3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione
SMILESCO/N=C(\C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C13H17NO3/c1-8(14-17-5)9-6-10(13(2,3)4)12(16)11(15)7-9/h6-7H,1-5H3/b14-8+
InChIKeyVPAIINYSGYTLJW-RIYZIHGNSA-N
MW235.28 g/mol
LogP2.06
Rot. Bonds2

About 3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione

3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 10704909) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione
PubChem CID10704909
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione
SMILESCO/N=C(\C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C13H17NO3/c1-8(14-17-5)9-6-10(13(2,3)4)12(16)11(15)7-9/h6-7H,1-5H3/b14-8+
InChIKeyVPAIINYSGYTLJW-RIYZIHGNSA-N
XLogP2.06
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,5-Di-tert-butyl-6-iminocyclohexa-2,4-dien-1-one
CID 15291331
(Z,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-4-en-3-one
CID 134891931
2,6-Bis(1,1-dimethylethyl)cyclohexa-2,5-diene-1,4-dione, 4-methyloxime
CID 619332
(E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one
CID 100998587
2,4-Ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
CID 73839626
4-Ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
CID 74945111
2,4-Ditert-butyl-6-iminocyclohexa-2,4-dien-1-one
CID 85557317
(4E)-4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
CID 87607060
2,4-Ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one
CID 88531877
[(3,5-Ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate
CID 88532042
1-(6-Ethoxyiminocyclohexa-1,3-dien-1-yl)propan-1-one
CID 88876154
3,5-Ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
CID 123547679

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione (CID 10704909) is 3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione is CO/N=C(\C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is VPAIINYSGYTLJW-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(14-17-5)9-6-10(13(2,3)4)12(16)11(15)7-9/h6-7H,1-5H3/b14-8+.
What are the key properties of 3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione?
3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 235.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 10704909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).