2-[amino(hydroxy)methyl]hex-1-en-1-one

C7H13NO2 — CID 174614743

IUPAC2-[amino(hydroxy)methyl]hex-1-en-1-one
SMILESCCCCC(=C=O)C(N)O
InChIInChI=1S/C7H13NO2/c1-2-3-4-6(5-9)7(8)10/h7,10H,2-4,8H2,1H3
InChIKeyVRBXIKAOEHFEOE-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.21
Rot. Bonds4

About 2-[amino(hydroxy)methyl]hex-1-en-1-one

2-[amino(hydroxy)methyl]hex-1-en-1-one (PubChem CID 174614743) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-[amino(hydroxy)methyl]hex-1-en-1-one.

Molecular Properties

Compound Name2-[amino(hydroxy)methyl]hex-1-en-1-one
PubChem CID174614743
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-[amino(hydroxy)methyl]hex-1-en-1-one
SMILESCCCCC(=C=O)C(N)O
InChIInChI=1S/C7H13NO2/c1-2-3-4-6(5-9)7(8)10/h7,10H,2-4,8H2,1H3
InChIKeyVRBXIKAOEHFEOE-UHFFFAOYSA-N
XLogP0.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(hydroxy)methyl]hex-1-en-1-one?
The IUPAC name of 2-[amino(hydroxy)methyl]hex-1-en-1-one (CID 174614743) is 2-[amino(hydroxy)methyl]hex-1-en-1-one.
What is the SMILES notation for 2-[amino(hydroxy)methyl]hex-1-en-1-one?
The canonical SMILES for 2-[amino(hydroxy)methyl]hex-1-en-1-one is CCCCC(=C=O)C(N)O.
What is the InChIKey of 2-[amino(hydroxy)methyl]hex-1-en-1-one?
The InChIKey is VRBXIKAOEHFEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-3-4-6(5-9)7(8)10/h7,10H,2-4,8H2,1H3.
What are the key properties of 2-[amino(hydroxy)methyl]hex-1-en-1-one?
2-[amino(hydroxy)methyl]hex-1-en-1-one has a molecular weight of 143.19 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(hydroxy)methyl]hex-1-en-1-one is sourced from PubChem (CID 174614743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).