ethyl 2-(diformamidomethyl)prop-2-enoate

C8H12N2O4 — CID 23020082

IUPACethyl 2-(diformamidomethyl)prop-2-enoate
SMILESC=C(C(=O)OCC)C(NC=O)NC=O
InChIInChI=1S/C8H12N2O4/c1-3-14-8(13)6(2)7(9-4-11)10-5-12/h4-5,7H,2-3H2,1H3,(H,9,11)(H,10,12)
InChIKeyBVSADCLWIFHMJM-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.08
Rot. Bonds7

About ethyl 2-(diformamidomethyl)prop-2-enoate

ethyl 2-(diformamidomethyl)prop-2-enoate (PubChem CID 23020082) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is ethyl 2-(diformamidomethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(diformamidomethyl)prop-2-enoate
PubChem CID23020082
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Nameethyl 2-(diformamidomethyl)prop-2-enoate
SMILESC=C(C(=O)OCC)C(NC=O)NC=O
InChIInChI=1S/C8H12N2O4/c1-3-14-8(13)6(2)7(9-4-11)10-5-12/h4-5,7H,2-3H2,1H3,(H,9,11)(H,10,12)
InChIKeyBVSADCLWIFHMJM-UHFFFAOYSA-N
XLogP-1.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
ethyl 2-methylprop-2-enoate;N-methylformamide
CID 158565771
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
diethyl 2-hydrazinyl-3-methylidenebutanedioate
CID 88639814
ethyl 3-ethenoxy-2-methylidenebutanoate
CID 139891834
ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate
CID 118588384
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
ethyl 2-formyloxyprop-2-enoate
CID 134335500
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 89283222
ethyl 4,4-difluoro-3-formamidobutanoate
CID 174664556
1-O-ethyl 3-O-formamido 2-ethylpropanedioate
CID 19350198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diformamidomethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(diformamidomethyl)prop-2-enoate (CID 23020082) is ethyl 2-(diformamidomethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(diformamidomethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(diformamidomethyl)prop-2-enoate is C=C(C(=O)OCC)C(NC=O)NC=O.
What is the InChIKey of ethyl 2-(diformamidomethyl)prop-2-enoate?
The InChIKey is BVSADCLWIFHMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-3-14-8(13)6(2)7(9-4-11)10-5-12/h4-5,7H,2-3H2,1H3,(H,9,11)(H,10,12).
What are the key properties of ethyl 2-(diformamidomethyl)prop-2-enoate?
ethyl 2-(diformamidomethyl)prop-2-enoate has a molecular weight of 200.19 g/mol, XLogP of -1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diformamidomethyl)prop-2-enoate is sourced from PubChem (CID 23020082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).