prop-2-enyl 2-iminopropanoate

C6H9NO2 — CID 175216018

IUPACprop-2-enyl 2-iminopropanoate
SMILES[H]/N=C(\C)C(=O)OCC=C
InChIInChI=1S/C6H9NO2/c1-3-4-9-6(8)5(2)7/h3,7H,1,4H2,2H3/b7-5+
InChIKeyDQYHLMOLVWKUSZ-FNORWQNLSA-N
MW127.14 g/mol
LogP0.76
Rot. Bonds3

About prop-2-enyl 2-iminopropanoate

prop-2-enyl 2-iminopropanoate (PubChem CID 175216018) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is prop-2-enyl 2-iminopropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-iminopropanoate
PubChem CID175216018
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Nameprop-2-enyl 2-iminopropanoate
SMILES[H]/N=C(\C)C(=O)OCC=C
InChIInChI=1S/C6H9NO2/c1-3-4-9-6(8)5(2)7/h3,7H,1,4H2,2H3/b7-5+
InChIKeyDQYHLMOLVWKUSZ-FNORWQNLSA-N
XLogP0.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-iminopropanoate
CID 91480020
ethoxyethane;prop-2-enyl 2-methylprop-2-enoate
CID 87074537
prop-2-enyl 2-methylidenebutanoate
CID 12684713
heptyl 2-iminopropanoate
CID 174678170
2-oxo-2-prop-2-enoxyacetate
CID 18533281
prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
CID 87121209
prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate
CID 155748986
prop-2-enyl 4-amino-2-methylpent-2-enoate
CID 173130673
3-prop-2-enoxybut-3-en-2-one
CID 71774350
tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
CID 173131012
2-O-[(E)-pent-2-enyl] 1-O-prop-2-enyl oxalate
CID 155300738
prop-2-enyl 2-imino-2-(1-methylpyrrol-2-yl)acetate
CID 88734666

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-iminopropanoate?
The IUPAC name of prop-2-enyl 2-iminopropanoate (CID 175216018) is prop-2-enyl 2-iminopropanoate.
What is the SMILES notation for prop-2-enyl 2-iminopropanoate?
The canonical SMILES for prop-2-enyl 2-iminopropanoate is [H]/N=C(\C)C(=O)OCC=C.
What is the InChIKey of prop-2-enyl 2-iminopropanoate?
The InChIKey is DQYHLMOLVWKUSZ-FNORWQNLSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-4-9-6(8)5(2)7/h3,7H,1,4H2,2H3/b7-5+.
What are the key properties of prop-2-enyl 2-iminopropanoate?
prop-2-enyl 2-iminopropanoate has a molecular weight of 127.14 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-iminopropanoate is sourced from PubChem (CID 175216018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).