methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate

C12H15N3O6 — CID 79022153

IUPACmethyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate
SMILESCCC(=CCn1c(=O)c([N+](=O)[O-])cn(C)c1=O)C(=O)OC
InChIInChI=1S/C12H15N3O6/c1-4-8(11(17)21-3)5-6-14-10(16)9(15(19)20)7-13(2)12(14)18/h5,7H,4,6H2,1-3H3
InChIKeyXGSNBAFVFMASBL-UHFFFAOYSA-N
MW297.27 g/mol
LogP-0.04
Rot. Bonds5

About methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate

methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate (PubChem CID 79022153) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate
PubChem CID79022153
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate
SMILESCCC(=CCn1c(=O)c([N+](=O)[O-])cn(C)c1=O)C(=O)OC
InChIInChI=1S/C12H15N3O6/c1-4-8(11(17)21-3)5-6-14-10(16)9(15(19)20)7-13(2)12(14)18/h5,7H,4,6H2,1-3H3
InChIKeyXGSNBAFVFMASBL-UHFFFAOYSA-N
XLogP-0.04
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate
CID 77101395
3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801349
3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801324
methyl 2-ethyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate
CID 79023601
1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 103057351
methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 79034306
methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate
CID 79886245
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 79765240
methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate
CID 114760309
1-ethyl-5-nitro-3-propylpyrimidine-2,4-dione
CID 142683821
methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate
CID 79937372

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate (CID 79022153) is methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate is CCC(=CCn1c(=O)c([N+](=O)[O-])cn(C)c1=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate?
The InChIKey is XGSNBAFVFMASBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-4-8(11(17)21-3)5-6-14-10(16)9(15(19)20)7-13(2)12(14)18/h5,7H,4,6H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate?
methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate has a molecular weight of 297.27 g/mol, XLogP of -0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate is sourced from PubChem (CID 79022153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).