N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile

C20H30N2O6 — CID 170852424

IUPACN,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
SMILESC=C(C)C(=O)OCC1CO1.C=CC#N.C=CC(=O)N(C)C.C=CC(=O)OCC
InChIInChI=1S/C7H10O3.C5H9NO.C5H8O2.C3H3N/c1-5(2)7(8)10-4-6-3-9-6;1-4-5(7)6(2)3;1-3-5(6)7-4-2;1-2-3-4/h6H,1,3-4H2,2H3;4H,1H2,2-3H3;3H,1,4H2,2H3;2H,1H2
InChIKeyMNKQSFRNEJBQTK-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.20
Rot. Bonds6

About N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile

N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile (PubChem CID 170852424) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile.

Molecular Properties

Compound NameN,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
PubChem CID170852424
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC NameN,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
SMILESC=C(C)C(=O)OCC1CO1.C=CC#N.C=CC(=O)N(C)C.C=CC(=O)OCC
InChIInChI=1S/C7H10O3.C5H9NO.C5H8O2.C3H3N/c1-5(2)7(8)10-4-6-3-9-6;1-4-5(7)6(2)3;1-3-5(6)7-4-2;1-2-3-4/h6H,1,3-4H2,2H3;4H,1H2,2-3H3;3H,1,4H2,2H3;2H,1H2
InChIKeyMNKQSFRNEJBQTK-UHFFFAOYSA-N
XLogP2.20
TPSA109.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
CID 159846349
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
ethyl prop-2-enoate;2-methoxyethyl prop-2-enoate;prop-2-enenitrile;2-(prop-2-enoxymethyl)oxirane
CID 170852318
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 174820350
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
N-butoxy-N-methylprop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174830749
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 121482236

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
The IUPAC name of N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile (CID 170852424) is N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile.
What is the SMILES notation for N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
The canonical SMILES for N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile is C=C(C)C(=O)OCC1CO1.C=CC#N.C=CC(=O)N(C)C.C=CC(=O)OCC.
What is the InChIKey of N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
The InChIKey is MNKQSFRNEJBQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C5H9NO.C5H8O2.C3H3N/c1-5(2)7(8)10-4-6-3-9-6;1-4-5(7)6(2)3;1-3-5(6)7-4-2;1-2-3-4/h6H,1,3-4H2,2H3;4H,1H2,2-3H3;3H,1,4H2,2H3;2H,1H2.
What are the key properties of N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile?
N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile has a molecular weight of 394.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile is sourced from PubChem (CID 170852424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).