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

C15H14N4O5 — CID 24619101

IUPAC1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2cc([N+](=O)[O-])ccc2OC)c1=O
InChIInChI=1S/C15H14N4O5/c1-3-17-8-11(7-16)14(20)18(15(17)21)9-10-6-12(19(22)23)4-5-13(10)24-2/h4-6,8H,3,9H2,1-2H3
InChIKeyLVTSYLIPBNHBCA-UHFFFAOYSA-N
MW330.30 g/mol
LogP0.87
Rot. Bonds5

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

1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 24619101) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID24619101
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2cc([N+](=O)[O-])ccc2OC)c1=O
InChIInChI=1S/C15H14N4O5/c1-3-17-8-11(7-16)14(20)18(15(17)21)9-10-6-12(19(22)23)4-5-13(10)24-2/h4-6,8H,3,9H2,1-2H3
InChIKeyLVTSYLIPBNHBCA-UHFFFAOYSA-N
XLogP0.87
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.87
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-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002
5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
CID 66309020
1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione
CID 60734739
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632369
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031848
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 30812291
2-ethyl-4-nitrobenzonitrile
CID 67236310
1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde
CID 55048656
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
CID 54992822
1-ethyl-3-[2-(2-methylphenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 17457547

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 24619101) is 1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(Cc2cc([N+](=O)[O-])ccc2OC)c1=O.
What is the InChIKey of 1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is LVTSYLIPBNHBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5/c1-3-17-8-11(7-16)14(20)18(15(17)21)9-10-6-12(19(22)23)4-5-13(10)24-2/h4-6,8H,3,9H2,1-2H3.
What are the key properties of 1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 330.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24619101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).