Basic information
- CAS
85394-19-0- Standard SMILES
Cc1cn(/C=C/C=O)c(=O)[nH]c1=O- InChIKey
CDPXAPVOBNKPPD-NSCUHMNNSA-N- Molecular formula
- C8H8N2O3
- Average molar mass
- 180.16 g/mol
- Monoisotopic mass
- 180.05349212
Overview
structure given in first source; RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- 3-(Thymin-1'-yl)-2-propenal
- IUPAC
- (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enal
- English name
- 3-(thymin-1'-yl)-2-propenal
- Molecular formula
- C8H8N2O3
- Molecular weight
- 180.16
Names & synonyms
3-(Thymin-1'-yl)-2-propenal85394-19-0DTXSID20234603RefChem:92736DTXCID10157094Thymine-N(1)-2-propenalCCRIS 8713(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enalCHEMBL176501SCHEMBL29359893CDPXAPVOBNKPPD-NSCUHMNNSA-N2-Propenal, 3-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-
Show more names
(2E)-3-(5-Methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)prop-2-enal
Database identifiers
- CAS
85394-19-0- PubChem CID
- 6439704
- DTXSID
DTXSID20234603- ChEMBL
CHEMBL176501- Nikkaji
- J1.480.979A、J783.549C
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 317
Related reactions
1 records
Compound notes
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