4-(oxiran-2-yl)pentan-2-imine

C7H13NO — CID 90846302

IUPAC4-(oxiran-2-yl)pentan-2-imine
SMILES[H]/N=C(\C)CC(C)C1CO1
InChIInChI=1S/C7H13NO/c1-5(3-6(2)8)7-4-9-7/h5,7-8H,3-4H2,1-2H3/b8-6+
InChIKeyJCGUQXKUZAIQEJ-SOFGYWHQSA-N
MW127.19 g/mol
LogP1.45
Rot. Bonds3

About 4-(oxiran-2-yl)pentan-2-imine

4-(oxiran-2-yl)pentan-2-imine (PubChem CID 90846302) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-(oxiran-2-yl)pentan-2-imine.

Molecular Properties

Compound Name4-(oxiran-2-yl)pentan-2-imine
PubChem CID90846302
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name4-(oxiran-2-yl)pentan-2-imine
SMILES[H]/N=C(\C)CC(C)C1CO1
InChIInChI=1S/C7H13NO/c1-5(3-6(2)8)7-4-9-7/h5,7-8H,3-4H2,1-2H3/b8-6+
InChIKeyJCGUQXKUZAIQEJ-SOFGYWHQSA-N
XLogP1.45
TPSA36.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-oxaspiro[2.4]heptan-5-imine
CID 23557970
1-[(2R)-2-ethyl-5-tritiooxolan-3-yl]ethanimine
CID 57722183
1-(Oxiran-2-yl)butan-1-imine
CID 88487276
1-[(2R,5S)-2-ethyl-5-tritiooxolan-3-yl]ethanimine
CID 89172437
3-(3-Methyloxiran-2-yl)pentan-2-imine
CID 123219338
2-Methyl-1-(3-methyloxiran-2-yl)propan-1-imine
CID 123629850
(3R)-6-methoxy-3-methylhexan-2-imine
CID 130282879
2-Methyl-2-(oxiran-2-yl)pentan-3-imine
CID 144651910
1-(2-Methyloxiran-2-yl)propan-2-imine
CID 164059820
2-(Methoxymethyl)cyclopentan-1-imine
CID 171107424
(2S)-2-(methoxymethyl)cyclopentan-1-imine
CID 171107441
4-Methoxy-3-methylpentan-2-imine
CID 174533690

Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-yl)pentan-2-imine?
The IUPAC name of 4-(oxiran-2-yl)pentan-2-imine (CID 90846302) is 4-(oxiran-2-yl)pentan-2-imine.
What is the SMILES notation for 4-(oxiran-2-yl)pentan-2-imine?
The canonical SMILES for 4-(oxiran-2-yl)pentan-2-imine is [H]/N=C(\C)CC(C)C1CO1.
What is the InChIKey of 4-(oxiran-2-yl)pentan-2-imine?
The InChIKey is JCGUQXKUZAIQEJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO/c1-5(3-6(2)8)7-4-9-7/h5,7-8H,3-4H2,1-2H3/b8-6+.
What are the key properties of 4-(oxiran-2-yl)pentan-2-imine?
4-(oxiran-2-yl)pentan-2-imine has a molecular weight of 127.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-yl)pentan-2-imine is sourced from PubChem (CID 90846302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).