2-(2-ethylphenyl)iminopentanedioate

C13H13NO4-2 — CID 8008003

IUPAC2-(2-ethylphenyl)iminopentanedioate
SMILESCCc1ccccc1/N=C(\CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C13H15NO4/c1-2-9-5-3-4-6-10(9)14-11(13(17)18)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H,17,18)/p-2/b14-11+
InChIKeyNNOIFBLMBMOEKF-SDNWHVSQSA-L
MW247.25 g/mol
LogP-0.40
Rot. Bonds6

About 2-(2-ethylphenyl)iminopentanedioate

2-(2-ethylphenyl)iminopentanedioate (PubChem CID 8008003) has the molecular formula C13H13NO4-2 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(2-ethylphenyl)iminopentanedioate.

Molecular Properties

Compound Name2-(2-ethylphenyl)iminopentanedioate
PubChem CID8008003
Molecular FormulaC13H13NO4-2
Molecular Weight247.25 g/mol
Exact Mass247.09
IUPAC Name2-(2-ethylphenyl)iminopentanedioate
SMILESCCc1ccccc1/N=C(\CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C13H15NO4/c1-2-9-5-3-4-6-10(9)14-11(13(17)18)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H,17,18)/p-2/b14-11+
InChIKeyNNOIFBLMBMOEKF-SDNWHVSQSA-L
XLogP-0.40
TPSA92.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine
CID 87163235
N'-(2-ethylphenyl)butanimidamide
CID 63178290
N-(2-ethylphenyl)-2,2,2-trifluoroethanimidoyl iodide
CID 14930845
carbonic acid;1,2-diethylbenzene
CID 89388803
cobalt;N-(2-ethylphenyl)-1-[6-[N-(2-ethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dihydrobromide
CID 175255082
1-ethyl-2-isocyanatobenzene
CID 583486
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
4-tert-butyl-N'-(2-ethylphenyl)benzenecarboximidamide
CID 121403211
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
diethyl-(2-ethylphenyl)imino-oxo-λ6-sulfane
CID 163908315
N'-(2-ethylphenyl)-N-phenylprop-2-enimidamide
CID 70178542

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)iminopentanedioate?
The IUPAC name of 2-(2-ethylphenyl)iminopentanedioate (CID 8008003) is 2-(2-ethylphenyl)iminopentanedioate.
What is the SMILES notation for 2-(2-ethylphenyl)iminopentanedioate?
The canonical SMILES for 2-(2-ethylphenyl)iminopentanedioate is CCc1ccccc1/N=C(\CCC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(2-ethylphenyl)iminopentanedioate?
The InChIKey is NNOIFBLMBMOEKF-SDNWHVSQSA-L. The full InChI is InChI=1S/C13H15NO4/c1-2-9-5-3-4-6-10(9)14-11(13(17)18)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H,17,18)/p-2/b14-11+.
What are the key properties of 2-(2-ethylphenyl)iminopentanedioate?
2-(2-ethylphenyl)iminopentanedioate has a molecular weight of 247.25 g/mol, XLogP of -0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)iminopentanedioate is sourced from PubChem (CID 8008003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).