1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

C15H14N4O4 — CID 154774002

IUPAC1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C15H14N4O4/c1-2-17-10-12(9-16)14(20)18(15(17)21)8-7-11-3-5-13(6-4-11)19(22)23/h3-6,10H,2,7-8H2,1H3
InChIKeyYEOCVCILYSQOHK-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.05
Rot. Bonds5

About 1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 154774002) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID154774002
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C15H14N4O4/c1-2-17-10-12(9-16)14(20)18(15(17)21)8-7-11-3-5-13(6-4-11)19(22)23/h3-6,10H,2,7-8H2,1H3
InChIKeyYEOCVCILYSQOHK-UHFFFAOYSA-N
XLogP1.05
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 60517415
1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 24619101
1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 75448514
1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 39020632
1-ethyl-5-nitro-3-propylpyrimidine-2,4-dione
CID 142683821
1-ethyl-3-[2-(2-methylphenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 17457547
1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile
CID 99825417
N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
CID 17439527
3-(3-bromopropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801501
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 142683825
3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24600830
1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile
CID 71900037

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 154774002) is 1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(CCc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is YEOCVCILYSQOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-2-17-10-12(9-16)14(20)18(15(17)21)8-7-11-3-5-13(6-4-11)19(22)23/h3-6,10H,2,7-8H2,1H3.
What are the key properties of 1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 314.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 154774002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).