3-iminopropyl prop-2-enoate

C6H9NO2 — CID 152689753

IUPAC3-iminopropyl prop-2-enoate
SMILES[H]/N=C/CCOC(=O)C=C
InChIInChI=1S/C6H9NO2/c1-2-6(8)9-5-3-4-7/h2,4,7H,1,3,5H2/b7-4+
InChIKeyZPHWYCOEYMOADD-QPJJXVBHSA-N
MW127.14 g/mol
LogP0.76
Rot. Bonds4

About 3-iminopropyl prop-2-enoate

3-iminopropyl prop-2-enoate (PubChem CID 152689753) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-iminopropyl prop-2-enoate.

Molecular Properties

Compound Name3-iminopropyl prop-2-enoate
PubChem CID152689753
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-iminopropyl prop-2-enoate
SMILES[H]/N=C/CCOC(=O)C=C
InChIInChI=1S/C6H9NO2/c1-2-6(8)9-5-3-4-7/h2,4,7H,1,3,5H2/b7-4+
InChIKeyZPHWYCOEYMOADD-QPJJXVBHSA-N
XLogP0.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-iminobutyl prop-2-enoate
CID 57122491
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
butan-1-imine;prop-2-enamide
CID 175251221
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627
CID 20602906
CID 20602906
tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride
CID 140990808
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl prop-2-enoate
CID 135130326
4-(dimethylamino)but-3-enyl prop-2-enoate
CID 141108396

Frequently Asked Questions

What is the IUPAC name of 3-iminopropyl prop-2-enoate?
The IUPAC name of 3-iminopropyl prop-2-enoate (CID 152689753) is 3-iminopropyl prop-2-enoate.
What is the SMILES notation for 3-iminopropyl prop-2-enoate?
The canonical SMILES for 3-iminopropyl prop-2-enoate is [H]/N=C/CCOC(=O)C=C.
What is the InChIKey of 3-iminopropyl prop-2-enoate?
The InChIKey is ZPHWYCOEYMOADD-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-6(8)9-5-3-4-7/h2,4,7H,1,3,5H2/b7-4+.
What are the key properties of 3-iminopropyl prop-2-enoate?
3-iminopropyl prop-2-enoate has a molecular weight of 127.14 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminopropyl prop-2-enoate is sourced from PubChem (CID 152689753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).