methyl 4-iminohexanoate

C7H13NO2 — CID 23565330

IUPACmethyl 4-iminohexanoate
SMILES[H]/N=C(\CC)CCC(=O)OC
InChIInChI=1S/C7H13NO2/c1-3-6(8)4-5-7(9)10-2/h8H,3-5H2,1-2H3/b8-6+
InChIKeyWNRLWNHOIDUKQZ-SOFGYWHQSA-N
MW143.19 g/mol
LogP1.37
Rot. Bonds4

About methyl 4-iminohexanoate

methyl 4-iminohexanoate (PubChem CID 23565330) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is methyl 4-iminohexanoate.

Molecular Properties

Compound Namemethyl 4-iminohexanoate
PubChem CID23565330
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namemethyl 4-iminohexanoate
SMILES[H]/N=C(\CC)CCC(=O)OC
InChIInChI=1S/C7H13NO2/c1-3-6(8)4-5-7(9)10-2/h8H,3-5H2,1-2H3/b8-6+
InChIKeyWNRLWNHOIDUKQZ-SOFGYWHQSA-N
XLogP1.37
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.37
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

2-bromo-N-(3-iminopentyl)acetamide
CID 123196370
hexan-3-imine
CID 44512023
heptane-3,5-diimine
CID 142023911
5-iminoheptanamide
CID 123928104
3-iminopentanamide
CID 54560683
4-O-ethyl 1-O-methyl butanedioate
CID 522068
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
CID 59259624
CID 59259624
ethyl 3-iminohexanoate
CID 21426807
methyl 8-imino-8-methoxyoctanoate;hydrochloride
CID 87545938
4-O-carbamoyl 1-O-methyl butanedioate
CID 175302695

Frequently Asked Questions

What is the IUPAC name of methyl 4-iminohexanoate?
The IUPAC name of methyl 4-iminohexanoate (CID 23565330) is methyl 4-iminohexanoate.
What is the SMILES notation for methyl 4-iminohexanoate?
The canonical SMILES for methyl 4-iminohexanoate is [H]/N=C(\CC)CCC(=O)OC.
What is the InChIKey of methyl 4-iminohexanoate?
The InChIKey is WNRLWNHOIDUKQZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-6(8)4-5-7(9)10-2/h8H,3-5H2,1-2H3/b8-6+.
What are the key properties of methyl 4-iminohexanoate?
methyl 4-iminohexanoate has a molecular weight of 143.19 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iminohexanoate is sourced from PubChem (CID 23565330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).