4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile

C13H9ClN4O3 — CID 63736434

IUPAC4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
SMILESCCc1c(Cl)ncnc1Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN4O3/c1-2-9-12(14)16-7-17-13(9)21-11-4-3-8(6-15)5-10(11)18(19)20/h3-5,7H,2H2,1H3
InChIKeyAHCGBYYJPVLTJS-UHFFFAOYSA-N
MW304.69 g/mol
LogP3.26
Rot. Bonds4

About 4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile

4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile (PubChem CID 63736434) has the molecular formula C13H9ClN4O3 and a molecular weight of 304.69 g/mol. Its IUPAC name is 4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
PubChem CID63736434
Molecular FormulaC13H9ClN4O3
Molecular Weight304.69 g/mol
Exact Mass304.04
IUPAC Name4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
SMILESCCc1c(Cl)ncnc1Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN4O3/c1-2-9-12(14)16-7-17-13(9)21-11-4-3-8(6-15)5-10(11)18(19)20/h3-5,7H,2H2,1H3
InChIKeyAHCGBYYJPVLTJS-UHFFFAOYSA-N
XLogP3.26
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63735054
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 79081523
4-(6-chloro-5-propylpyrimidin-4-yl)oxy-3-fluorobenzonitrile
CID 107664674
4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
CID 80631592
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
6-(4,5-dichloro-2-nitrophenoxy)-5-ethylpyrimidin-4-amine
CID 107501817
3-(6-chloro-5-ethylpyrimidin-4-yl)oxy-5-methoxybenzonitrile
CID 103566732
4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
CID 107088337
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile?
The IUPAC name of 4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile (CID 63736434) is 4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile.
What is the SMILES notation for 4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile?
The canonical SMILES for 4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile is CCc1c(Cl)ncnc1Oc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile?
The InChIKey is AHCGBYYJPVLTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3/c1-2-9-12(14)16-7-17-13(9)21-11-4-3-8(6-15)5-10(11)18(19)20/h3-5,7H,2H2,1H3.
What are the key properties of 4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile?
4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile has a molecular weight of 304.69 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile is sourced from PubChem (CID 63736434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).