methyl 3,5-diimino-2-methylpentanoate

C7H12N2O2 — CID 123310601

IUPACmethyl 3,5-diimino-2-methylpentanoate
SMILES[H]/N=C/C/C(=N\[H])C(C)C(=O)OC
InChIInChI=1S/C7H12N2O2/c1-5(7(10)11-2)6(9)3-4-8/h4-5,8-9H,3H2,1-2H3/b8-4+,9-6+
InChIKeyGONMDXDDIFTZJL-HNJDCKIISA-N
MW156.19 g/mol
LogP0.85
Rot. Bonds4

About methyl 3,5-diimino-2-methylpentanoate

methyl 3,5-diimino-2-methylpentanoate (PubChem CID 123310601) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is methyl 3,5-diimino-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 3,5-diimino-2-methylpentanoate
PubChem CID123310601
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Namemethyl 3,5-diimino-2-methylpentanoate
SMILES[H]/N=C/C/C(=N\[H])C(C)C(=O)OC
InChIInChI=1S/C7H12N2O2/c1-5(7(10)11-2)6(9)3-4-8/h4-5,8-9H,3H2,1-2H3/b8-4+,9-6+
InChIKeyGONMDXDDIFTZJL-HNJDCKIISA-N
XLogP0.85
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl (Z)-2,3-dimethylpent-3-enoate
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5-methylhexane-1,4-diimine
CID 156550679
4-imino-2-methylbutanamide
CID 174442854
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 4-chloro-2-methyl-3-oxobutanoate
CID 87134668
dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
fermium;methyl 6-imino-5-oxo-2-(oxomethylamino)hexanoate
CID 166105970
methanol;methyl 2-hydroxypropanoate
CID 157321309
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-diimino-2-methylpentanoate?
The IUPAC name of methyl 3,5-diimino-2-methylpentanoate (CID 123310601) is methyl 3,5-diimino-2-methylpentanoate.
What is the SMILES notation for methyl 3,5-diimino-2-methylpentanoate?
The canonical SMILES for methyl 3,5-diimino-2-methylpentanoate is [H]/N=C/C/C(=N\[H])C(C)C(=O)OC.
What is the InChIKey of methyl 3,5-diimino-2-methylpentanoate?
The InChIKey is GONMDXDDIFTZJL-HNJDCKIISA-N. The full InChI is InChI=1S/C7H12N2O2/c1-5(7(10)11-2)6(9)3-4-8/h4-5,8-9H,3H2,1-2H3/b8-4+,9-6+.
What are the key properties of methyl 3,5-diimino-2-methylpentanoate?
methyl 3,5-diimino-2-methylpentanoate has a molecular weight of 156.19 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-diimino-2-methylpentanoate is sourced from PubChem (CID 123310601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).