ethyl 2-imino-3-methylpentanoate

C8H15NO2 — CID 57230893

IUPACethyl 2-imino-3-methylpentanoate
SMILES[H]/N=C(/C(=O)OCC)C(C)CC
InChIInChI=1S/C8H15NO2/c1-4-6(3)7(9)8(10)11-5-2/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeyLGQWHOKVPGOYSL-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.62
Rot. Bonds4

About ethyl 2-imino-3-methylpentanoate

ethyl 2-imino-3-methylpentanoate (PubChem CID 57230893) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl 2-imino-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-imino-3-methylpentanoate
PubChem CID57230893
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl 2-imino-3-methylpentanoate
SMILES[H]/N=C(/C(=O)OCC)C(C)CC
InChIInChI=1S/C8H15NO2/c1-4-6(3)7(9)8(10)11-5-2/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeyLGQWHOKVPGOYSL-VQHVLOKHSA-N
XLogP1.62
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-ethyl-2-iminopentanoate
CID 57118574
Diisopropyl-iminoacetic acid
CID 90949713
Ethyl 3-fluoro-2-imino-4-methylpentanoate
CID 174619131
Ethyl 3-fluoro-2-iminopentanoate
CID 175270794
Ethyl 2-diazo-4-methylpentanoate
CID 85840747
3-Imino-4,5-dimethyloxolan-2-one
CID 91585858
ethyl (2E)-2-hydroxyimino-3-methyl-pentanoate
CID 9574404
Butanoic acid, 2-ethyl-3-imino-, ethyl ester
CID 12399155
Ethyl 3-imino-2-methylbutanoate
CID 13416748
Methyl 2-imino-4-methylpentanoate
CID 16184520
Ethyl 3-imino-4-methylpentanoate
CID 21426789
Ethyl 3-iminopentanoate
CID 21426798

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-3-methylpentanoate?
The IUPAC name of ethyl 2-imino-3-methylpentanoate (CID 57230893) is ethyl 2-imino-3-methylpentanoate.
What is the SMILES notation for ethyl 2-imino-3-methylpentanoate?
The canonical SMILES for ethyl 2-imino-3-methylpentanoate is [H]/N=C(/C(=O)OCC)C(C)CC.
What is the InChIKey of ethyl 2-imino-3-methylpentanoate?
The InChIKey is LGQWHOKVPGOYSL-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-6(3)7(9)8(10)11-5-2/h6,9H,4-5H2,1-3H3/b9-7+.
What are the key properties of ethyl 2-imino-3-methylpentanoate?
ethyl 2-imino-3-methylpentanoate has a molecular weight of 157.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-3-methylpentanoate is sourced from PubChem (CID 57230893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).