2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine

C11H9N3O3 — CID 121223245

IUPAC2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine
SMILESCc1nccc(/C=C/c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C11H9N3O3/c1-8-12-7-6-9(13-8)2-3-10-4-5-11(17-10)14(15)16/h2-7H,1H3/b3-2+
InChIKeyMPYVABRXKRMYIA-NSCUHMNNSA-N
MW231.21 g/mol
LogP2.46
Rot. Bonds3

About 2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine

2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine (PubChem CID 121223245) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine
PubChem CID121223245
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine
SMILESCc1nccc(/C=C/c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C11H9N3O3/c1-8-12-7-6-9(13-8)2-3-10-4-5-11(17-10)14(15)16/h2-7H,1H3/b3-2+
InChIKeyMPYVABRXKRMYIA-NSCUHMNNSA-N
XLogP2.46
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-amine
CID 131858262
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoxaline
CID 5376326
4-[2-(5-nitrofuran-2-yl)ethenyl]pyridine
CID 131848791
6-nitro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline
CID 154036186
2-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]-1H-imidazole
CID 23274017
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
CID 6445032
3-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
CID 23274283
N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine
CID 6446018

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine?
The IUPAC name of 2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine (CID 121223245) is 2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine.
What is the SMILES notation for 2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine?
The canonical SMILES for 2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine is Cc1nccc(/C=C/c2ccc([N+](=O)[O-])o2)n1.
What is the InChIKey of 2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine?
The InChIKey is MPYVABRXKRMYIA-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8-12-7-6-9(13-8)2-3-10-4-5-11(17-10)14(15)16/h2-7H,1H3/b3-2+.
What are the key properties of 2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine?
2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine has a molecular weight of 231.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine is sourced from PubChem (CID 121223245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).