[(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate

C14H17NO5 — CID 85273118

IUPAC[(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate
SMILESCOc1cc(OC)c(C=NOC(=O)C2CC2)c(OC)c1
InChIInChI=1S/C14H17NO5/c1-17-10-6-12(18-2)11(13(7-10)19-3)8-15-20-14(16)9-4-5-9/h6-9H,4-5H2,1-3H3
InChIKeyUTFMLKGRKOVBSH-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.00
Rot. Bonds6

About [(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate

[(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate (PubChem CID 85273118) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate
PubChem CID85273118
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate
SMILESCOc1cc(OC)c(C=NOC(=O)C2CC2)c(OC)c1
InChIInChI=1S/C14H17NO5/c1-17-10-6-12(18-2)11(13(7-10)19-3)8-15-20-14(16)9-4-5-9/h6-9H,4-5H2,1-3H3
InChIKeyUTFMLKGRKOVBSH-UHFFFAOYSA-N
XLogP2.00
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2,4,6-trimethoxyphenyl)methylideneamino] 3-cyclohex-2-en-1-yloxypropanoate
CID 177423120
(Z)-N-propan-2-yloxy-1-(2,4,6-trimethoxyphenyl)methanimine
CID 10562827
(NE)-N-[(2,4,6-trimethoxyphenyl)methylidene]sulfamoyl fluoride
CID 163366457
(Z)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)methanimine
CID 9012658
1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide
CID 173236616
(3,5-dimethoxyphenyl) piperidine-4-carboxylate
CID 94276991
(2-chloro-4,6-dimethoxyphenyl)-cyclopropylmethanone
CID 90303693
[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]urea
CID 5092533
[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]urea
CID 135679545
1-cyclohexyl-2-(2,4,6-trimethoxyphenyl)ethanone
CID 102278898
(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide
CID 135023920
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094

Frequently Asked Questions

What is the IUPAC name of [(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate?
The IUPAC name of [(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate (CID 85273118) is [(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate.
What is the SMILES notation for [(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate?
The canonical SMILES for [(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate is COc1cc(OC)c(C=NOC(=O)C2CC2)c(OC)c1.
What is the InChIKey of [(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate?
The InChIKey is UTFMLKGRKOVBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-17-10-6-12(18-2)11(13(7-10)19-3)8-15-20-14(16)9-4-5-9/h6-9H,4-5H2,1-3H3.
What are the key properties of [(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate?
[(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate has a molecular weight of 279.29 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate is sourced from PubChem (CID 85273118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).