(E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid

C13H15NO5 — CID 134483854

IUPAC(E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
SMILES[H]/N=C1/C(C)=C(/C=C(\C)C(=O)O)C(=O)C(OC)=C1OC
InChIInChI=1S/C13H15NO5/c1-6(13(16)17)5-8-7(2)9(14)11(18-3)12(19-4)10(8)15/h5,14H,1-4H3,(H,16,17)/b6-5+,14-9-
InChIKeyAACGGIGDEYPEHP-RLKLUXQTSA-N
MW265.26 g/mol
LogP1.44
Rot. Bonds4

About (E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid

(E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid (PubChem CID 134483854) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
PubChem CID134483854
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
SMILES[H]/N=C1/C(C)=C(/C=C(\C)C(=O)O)C(=O)C(OC)=C1OC
InChIInChI=1S/C13H15NO5/c1-6(13(16)17)5-8-7(2)9(14)11(18-3)12(19-4)10(8)15/h5,14H,1-4H3,(H,16,17)/b6-5+,14-9-
InChIKeyAACGGIGDEYPEHP-RLKLUXQTSA-N
XLogP1.44
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid (CID 134483854) is (E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid is [H]/N=C1/C(C)=C(/C=C(\C)C(=O)O)C(=O)C(OC)=C1OC.
What is the InChIKey of (E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The InChIKey is AACGGIGDEYPEHP-RLKLUXQTSA-N. The full InChI is InChI=1S/C13H15NO5/c1-6(13(16)17)5-8-7(2)9(14)11(18-3)12(19-4)10(8)15/h5,14H,1-4H3,(H,16,17)/b6-5+,14-9-.
What are the key properties of (E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
(E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-imino-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 134483854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).