butyl 2-imino-3-methylbutanoate

C9H17NO2 — CID 91354870

IUPACbutyl 2-imino-3-methylbutanoate
SMILES[H]/N=C(/C(=O)OCCCC)C(C)C
InChIInChI=1S/C9H17NO2/c1-4-5-6-12-9(11)8(10)7(2)3/h7,10H,4-6H2,1-3H3/b10-8+
InChIKeyGUFIQXQYWAMGDB-CSKARUKUSA-N
MW171.24 g/mol
LogP2.01
Rot. Bonds5

About butyl 2-imino-3-methylbutanoate

butyl 2-imino-3-methylbutanoate (PubChem CID 91354870) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is butyl 2-imino-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-imino-3-methylbutanoate
PubChem CID91354870
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namebutyl 2-imino-3-methylbutanoate
SMILES[H]/N=C(/C(=O)OCCCC)C(C)C
InChIInChI=1S/C9H17NO2/c1-4-5-6-12-9(11)8(10)7(2)3/h7,10H,4-6H2,1-3H3/b10-8+
InChIKeyGUFIQXQYWAMGDB-CSKARUKUSA-N
XLogP2.01
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-imino-3-methylbutanoate?
The IUPAC name of butyl 2-imino-3-methylbutanoate (CID 91354870) is butyl 2-imino-3-methylbutanoate.
What is the SMILES notation for butyl 2-imino-3-methylbutanoate?
The canonical SMILES for butyl 2-imino-3-methylbutanoate is [H]/N=C(/C(=O)OCCCC)C(C)C.
What is the InChIKey of butyl 2-imino-3-methylbutanoate?
The InChIKey is GUFIQXQYWAMGDB-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-12-9(11)8(10)7(2)3/h7,10H,4-6H2,1-3H3/b10-8+.
What are the key properties of butyl 2-imino-3-methylbutanoate?
butyl 2-imino-3-methylbutanoate has a molecular weight of 171.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-imino-3-methylbutanoate is sourced from PubChem (CID 91354870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).