(Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one

C14H17NO2 — CID 145107794

IUPAC(Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one
SMILESCC/C=C\C(=N/C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C14H17NO2/c1-4-5-9-13(15-2)14(16)11-7-6-8-12(10-11)17-3/h5-10H,4H2,1-3H3/b9-5-,15-13+
InChIKeyVDBDOYGGEUCUQA-HWPLSFJMSA-N
MW231.29 g/mol
LogP2.91
Rot. Bonds5

About (Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one

(Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one (PubChem CID 145107794) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one
PubChem CID145107794
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one
SMILESCC/C=C\C(=N/C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C14H17NO2/c1-4-5-9-13(15-2)14(16)11-7-6-8-12(10-11)17-3/h5-10H,4H2,1-3H3/b9-5-,15-13+
InChIKeyVDBDOYGGEUCUQA-HWPLSFJMSA-N
XLogP2.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-amine
CID 145107668
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CID 54347548
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
N-ethyl-3-methoxy-N-methylbenzamide
CID 15816607
1-(3-methoxyphenyl)-2-pyridin-4-ylethane-1,2-dione
CID 18704760
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
2-chloro-1-(3-methoxyphenyl)prop-2-en-1-one
CID 23624440
2-(3-methoxyphenyl)-2-oxo-N-propan-2-ylacetamide
CID 82114479
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 27818254
1-(3-methoxyphenyl)-2-naphthalen-1-ylethane-1,2-dione
CID 56956967

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one?
The IUPAC name of (Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one (CID 145107794) is (Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one.
What is the SMILES notation for (Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one?
The canonical SMILES for (Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one is CC/C=C\C(=N/C)C(=O)c1cccc(OC)c1.
What is the InChIKey of (Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one?
The InChIKey is VDBDOYGGEUCUQA-HWPLSFJMSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-5-9-13(15-2)14(16)11-7-6-8-12(10-11)17-3/h5-10H,4H2,1-3H3/b9-5-,15-13+.
What are the key properties of (Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one?
(Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one is sourced from PubChem (CID 145107794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).