ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione

C10H10FN3O4 — CID 174679785

IUPACethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione
SMILESC=C(C#N)C(=O)OCC.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C6H7NO2.C4H3FN2O2/c1-3-9-6(8)5(2)4-7;5-2-1-6-4(9)7-3(2)8/h2-3H2,1H3;1H,(H2,6,7,8,9)
InChIKeySJIVHTULZQPPEY-UHFFFAOYSA-N
MW255.20 g/mol
LogP-0.17
Rot. Bonds2

About ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione

ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 174679785) has the molecular formula C10H10FN3O4 and a molecular weight of 255.20 g/mol. Its IUPAC name is ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione
PubChem CID174679785
Molecular FormulaC10H10FN3O4
Molecular Weight255.20 g/mol
Exact Mass255.07
IUPAC Nameethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione
SMILESC=C(C#N)C(=O)OCC.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C6H7NO2.C4H3FN2O2/c1-3-9-6(8)5(2)4-7;5-2-1-6-4(9)7-3(2)8/h2-3H2,1H3;1H,(H2,6,7,8,9)
InChIKeySJIVHTULZQPPEY-UHFFFAOYSA-N
XLogP-0.17
TPSA115.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethanol;ethyl 2-cyanoprop-2-enoate
CID 88737395
5-fluoro-1H-pyrimidine-2,4-dione;hexa-2,4-dienamide
CID 173137049
ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate
CID 170470917
2-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
CID 158810794
CID 158810794
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
2-cyanoprop-2-enyl 2-cyanoprop-2-enoate
CID 89042085
5-fluoro-1H-pyrimidine-2,4-dione;furan
CID 67100299
2-chloro-3-methyloxiran-2-ol;5-fluoro-1H-pyrimidine-2,4-dione
CID 174524151
cyclohexen-1-ylmethyl 2-cyanoprop-2-enoate
CID 118412914
propanoic acid;propyl 2-cyanoprop-2-enoate
CID 174742074
hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 141245679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione?
The IUPAC name of ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione (CID 174679785) is ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione?
The canonical SMILES for ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione is C=C(C#N)C(=O)OCC.O=c1[nH]cc(F)c(=O)[nH]1.
What is the InChIKey of ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione?
The InChIKey is SJIVHTULZQPPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.C4H3FN2O2/c1-3-9-6(8)5(2)4-7;5-2-1-6-4(9)7-3(2)8/h2-3H2,1H3;1H,(H2,6,7,8,9).
What are the key properties of ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione?
ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 255.20 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyanoprop-2-enoate;5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 174679785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).