4-[(1R)-1-aminoethyl]iminobut-3-en-2-one

C6H10N2O — CID 163962937

IUPAC4-[(1R)-1-aminoethyl]iminobut-3-en-2-one
SMILESCC(=O)C=C=N[C@H](C)N
InChIInChI=1S/C6H10N2O/c1-5(9)3-4-8-6(2)7/h3,6H,7H2,1-2H3/t6-/m1/s1
InChIKeySJCOUJVGJAWFOQ-ZCFIWIBFSA-N
MW126.16 g/mol
LogP0.11
Rot. Bonds2

About 4-[(1R)-1-aminoethyl]iminobut-3-en-2-one

4-[(1R)-1-aminoethyl]iminobut-3-en-2-one (PubChem CID 163962937) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]iminobut-3-en-2-one.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]iminobut-3-en-2-one
PubChem CID163962937
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name4-[(1R)-1-aminoethyl]iminobut-3-en-2-one
SMILESCC(=O)C=C=N[C@H](C)N
InChIInChI=1S/C6H10N2O/c1-5(9)3-4-8-6(2)7/h3,6H,7H2,1-2H3/t6-/m1/s1
InChIKeySJCOUJVGJAWFOQ-ZCFIWIBFSA-N
XLogP0.11
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(3R,4R)-4-amino-3-hydroxypentan-2-one
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(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
CID 101215872
CID 101215872
acetic acid;(2S)-2-aminopropanoic acid
CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
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(E)-4-amino-2,5-dimethylhex-2-enoic acid
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acetylene;2-amino-N,3-dihydroxybutanamide
CID 174483639

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]iminobut-3-en-2-one?
The IUPAC name of 4-[(1R)-1-aminoethyl]iminobut-3-en-2-one (CID 163962937) is 4-[(1R)-1-aminoethyl]iminobut-3-en-2-one.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]iminobut-3-en-2-one?
The canonical SMILES for 4-[(1R)-1-aminoethyl]iminobut-3-en-2-one is CC(=O)C=C=N[C@H](C)N.
What is the InChIKey of 4-[(1R)-1-aminoethyl]iminobut-3-en-2-one?
The InChIKey is SJCOUJVGJAWFOQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H10N2O/c1-5(9)3-4-8-6(2)7/h3,6H,7H2,1-2H3/t6-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]iminobut-3-en-2-one?
4-[(1R)-1-aminoethyl]iminobut-3-en-2-one has a molecular weight of 126.16 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]iminobut-3-en-2-one is sourced from PubChem (CID 163962937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).