2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate

C9H8FN3O3 — CID 139567571

IUPAC2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
SMILESC=C(F)COC(=O)C(=O)N(CC#N)CC#N
InChIInChI=1S/C9H8FN3O3/c1-7(10)6-16-9(15)8(14)13(4-2-11)5-3-12/h1,4-6H2
InChIKeyNEANDFOURMKKEE-UHFFFAOYSA-N
MW225.18 g/mol
LogP-0.11
Rot. Bonds4

About 2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate

2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate (PubChem CID 139567571) has the molecular formula C9H8FN3O3 and a molecular weight of 225.18 g/mol. Its IUPAC name is 2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
PubChem CID139567571
Molecular FormulaC9H8FN3O3
Molecular Weight225.18 g/mol
Exact Mass225.05
IUPAC Name2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
SMILESC=C(F)COC(=O)C(=O)N(CC#N)CC#N
InChIInChI=1S/C9H8FN3O3/c1-7(10)6-16-9(15)8(14)13(4-2-11)5-3-12/h1,4-6H2
InChIKeyNEANDFOURMKKEE-UHFFFAOYSA-N
XLogP-0.11
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,3-Difluoroprop-2-enyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
CID 139567530
[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate
CID 139567533
3,3-Difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
CID 139567534
3,3-Difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
CID 139567535
2-Fluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
CID 139567561
2-Fluoroprop-2-enyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 139567570
2,3,3-Trifluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate
CID 139567572
Prop-2-enyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 139567585
2-Fluoroprop-2-enyl 2-(dimethylamino)-2-oxoacetate
CID 139567588
2-Fluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
CID 139567589
2-Fluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate
CID 139567592
2-Fluoroprop-2-enyl 2-morpholin-4-yl-2-oxoacetate
CID 139567594

Frequently Asked Questions

What is the IUPAC name of 2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The IUPAC name of 2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate (CID 139567571) is 2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate.
What is the SMILES notation for 2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The canonical SMILES for 2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate is C=C(F)COC(=O)C(=O)N(CC#N)CC#N.
What is the InChIKey of 2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The InChIKey is NEANDFOURMKKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O3/c1-7(10)6-16-9(15)8(14)13(4-2-11)5-3-12/h1,4-6H2.
What are the key properties of 2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate?
2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate has a molecular weight of 225.18 g/mol, XLogP of -0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroprop-2-enyl 2-[bis(cyanomethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).