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

C15H14N4O5 — CID 60517415

IUPAC1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCOc2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C15H14N4O5/c1-2-17-10-11(9-16)14(20)18(15(17)21)7-8-24-13-6-4-3-5-12(13)19(22)23/h3-6,10H,2,7-8H2,1H3
InChIKeyKMDZYLBXRHFBDE-UHFFFAOYSA-N
MW330.30 g/mol
LogP0.89
Rot. Bonds6

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

1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 60517415) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID60517415
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCOc2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C15H14N4O5/c1-2-17-10-11(9-16)14(20)18(15(17)21)7-8-24-13-6-4-3-5-12(13)19(22)23/h3-6,10H,2,7-8H2,1H3
InChIKeyKMDZYLBXRHFBDE-UHFFFAOYSA-N
XLogP0.89
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methylphenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 17457547
1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002
2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63800667
1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 39020632
1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 24619101
3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24604351
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one
CID 75484418
2-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55831268
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 60517415) is 1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(CCOc2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is KMDZYLBXRHFBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5/c1-2-17-10-11(9-16)14(20)18(15(17)21)7-8-24-13-6-4-3-5-12(13)19(22)23/h3-6,10H,2,7-8H2,1H3.
What are the key properties of 1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 330.30 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 60517415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).