(5-imino-2-oxohexyl) benzoate

C13H15NO3 — CID 174724327

IUPAC(5-imino-2-oxohexyl) benzoate
SMILES[H]/N=C(\C)CCC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-10(14)7-8-12(15)9-17-13(16)11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3/b14-10+
InChIKeyJXEDYXRDWJWDCM-GXDHUFHOSA-N
MW233.27 g/mol
LogP2.23
Rot. Bonds6

About (5-imino-2-oxohexyl) benzoate

(5-imino-2-oxohexyl) benzoate (PubChem CID 174724327) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (5-imino-2-oxohexyl) benzoate.

Molecular Properties

Compound Name(5-imino-2-oxohexyl) benzoate
PubChem CID174724327
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(5-imino-2-oxohexyl) benzoate
SMILES[H]/N=C(\C)CCC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-10(14)7-8-12(15)9-17-13(16)11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3/b14-10+
InChIKeyJXEDYXRDWJWDCM-GXDHUFHOSA-N
XLogP2.23
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
[5-(2-methyl-1,3-dioxolan-2-yl)-2-oxopentyl] benzoate
CID 10827477
[(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate
CID 174607068
3-oxobutyl benzoate
CID 10899468
CID 172688243
CID 172688243
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557
(4,4,4-trifluoro-2-oxobutyl) benzoate
CID 132573578
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
2-methylpent-2-enyl benzoate
CID 67081704
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of (5-imino-2-oxohexyl) benzoate?
The IUPAC name of (5-imino-2-oxohexyl) benzoate (CID 174724327) is (5-imino-2-oxohexyl) benzoate.
What is the SMILES notation for (5-imino-2-oxohexyl) benzoate?
The canonical SMILES for (5-imino-2-oxohexyl) benzoate is [H]/N=C(\C)CCC(=O)COC(=O)c1ccccc1.
What is the InChIKey of (5-imino-2-oxohexyl) benzoate?
The InChIKey is JXEDYXRDWJWDCM-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(14)7-8-12(15)9-17-13(16)11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3/b14-10+.
What are the key properties of (5-imino-2-oxohexyl) benzoate?
(5-imino-2-oxohexyl) benzoate has a molecular weight of 233.27 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-imino-2-oxohexyl) benzoate is sourced from PubChem (CID 174724327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).