[(E)-5-iminopent-2-en-2-yl] benzoate

C12H13NO2 — CID 123619946

IUPAC[(E)-5-iminopent-2-en-2-yl] benzoate
SMILES[H]/N=C/C/C=C(\C)OC(=O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-10(6-5-9-13)15-12(14)11-7-3-2-4-8-11/h2-4,6-9,13H,5H2,1H3/b10-6+,13-9+
InChIKeySXSPCUSCHJVUKR-LMZONGNASA-N
MW203.24 g/mol
LogP2.79
Rot. Bonds4

About [(E)-5-iminopent-2-en-2-yl] benzoate

[(E)-5-iminopent-2-en-2-yl] benzoate (PubChem CID 123619946) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is [(E)-5-iminopent-2-en-2-yl] benzoate.

Molecular Properties

Compound Name[(E)-5-iminopent-2-en-2-yl] benzoate
PubChem CID123619946
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name[(E)-5-iminopent-2-en-2-yl] benzoate
SMILES[H]/N=C/C/C=C(\C)OC(=O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-10(6-5-9-13)15-12(14)11-7-3-2-4-8-11/h2-4,6-9,13H,5H2,1H3/b10-6+,13-9+
InChIKeySXSPCUSCHJVUKR-LMZONGNASA-N
XLogP2.79
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-hydroxybut-2-en-2-yl] benzoate
CID 89246764
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
iron;2-oxopropanoyl benzoate
CID 174449626
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate
CID 169006940
(2-hydroxy-4-oxopent-2-en-3-yl) benzoate
CID 70385266
3-oxobut-1-en-2-yl benzoate
CID 12671077
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
oxaldehydoyl benzoate
CID 54378501
[(E)-but-2-enoyl] benzoate
CID 87397529
[(Z)-5-oxohept-3-en-3-yl] benzoate
CID 11850878

Frequently Asked Questions

What is the IUPAC name of [(E)-5-iminopent-2-en-2-yl] benzoate?
The IUPAC name of [(E)-5-iminopent-2-en-2-yl] benzoate (CID 123619946) is [(E)-5-iminopent-2-en-2-yl] benzoate.
What is the SMILES notation for [(E)-5-iminopent-2-en-2-yl] benzoate?
The canonical SMILES for [(E)-5-iminopent-2-en-2-yl] benzoate is [H]/N=C/C/C=C(\C)OC(=O)c1ccccc1.
What is the InChIKey of [(E)-5-iminopent-2-en-2-yl] benzoate?
The InChIKey is SXSPCUSCHJVUKR-LMZONGNASA-N. The full InChI is InChI=1S/C12H13NO2/c1-10(6-5-9-13)15-12(14)11-7-3-2-4-8-11/h2-4,6-9,13H,5H2,1H3/b10-6+,13-9+.
What are the key properties of [(E)-5-iminopent-2-en-2-yl] benzoate?
[(E)-5-iminopent-2-en-2-yl] benzoate has a molecular weight of 203.24 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-iminopent-2-en-2-yl] benzoate is sourced from PubChem (CID 123619946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).