2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine

C12H10ClN3O3 — CID 114044199

IUPAC2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine
SMILESCCc1cccc(Oc2nc(Cl)ncc2[N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O3/c1-2-8-4-3-5-9(6-8)19-11-10(16(17)18)7-14-12(13)15-11/h3-7H,2H2,1H3
InChIKeyPZUQPQXXZCNMJG-UHFFFAOYSA-N
MW279.68 g/mol
LogP3.39
Rot. Bonds4

About 2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine

2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine (PubChem CID 114044199) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine
PubChem CID114044199
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine
SMILESCCc1cccc(Oc2nc(Cl)ncc2[N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O3/c1-2-8-4-3-5-9(6-8)19-11-10(16(17)18)7-14-12(13)15-11/h3-7H,2H2,1H3
InChIKeyPZUQPQXXZCNMJG-UHFFFAOYSA-N
XLogP3.39
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 53.39
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

[3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol
CID 114044249
6-chloro-2-(3-ethylphenoxy)-3-nitropyridine
CID 43330215
2-chloro-4-(3-ethylphenoxy)-5-fluoropyrimidine
CID 79081904
6-(3-ethylphenoxy)-5-nitropyridin-2-amine
CID 80860522
2-chloro-4-[(6-methyl-3-pyridinyl)oxy]-5-nitropyrimidine
CID 114044250
2-chloro-5-methyl-4-(3-nitrophenoxy)pyrimidine
CID 79076239
2-chloro-4-methoxy-5-nitropyrimidine
CID 3801616
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
4-(2-bromo-3-nitrophenoxy)-2,5-dichloropyrimidine
CID 113497815
1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene
CID 112781484
[5-chloro-4-(3-ethylphenoxy)pyrimidin-2-yl]hydrazine
CID 80913199

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine?
The IUPAC name of 2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine (CID 114044199) is 2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine.
What is the SMILES notation for 2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine?
The canonical SMILES for 2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine is CCc1cccc(Oc2nc(Cl)ncc2[N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine?
The InChIKey is PZUQPQXXZCNMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-2-8-4-3-5-9(6-8)19-11-10(16(17)18)7-14-12(13)15-11/h3-7H,2H2,1H3.
What are the key properties of 2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine?
2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine has a molecular weight of 279.68 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine is sourced from PubChem (CID 114044199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).