4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine

C11H7ClN4O5 — CID 62102493

IUPAC4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H7ClN4O5/c1-6-2-3-7(15(17)18)4-8(6)21-11-9(16(19)20)10(12)13-5-14-11/h2-5H,1H3
InChIKeyHJXAZEKLFKSNMY-UHFFFAOYSA-N
MW310.65 g/mol
LogP3.05
Rot. Bonds4

About 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine

4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine (PubChem CID 62102493) has the molecular formula C11H7ClN4O5 and a molecular weight of 310.65 g/mol. Its IUPAC name is 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine
PubChem CID62102493
Molecular FormulaC11H7ClN4O5
Molecular Weight310.65 g/mol
Exact Mass310.01
IUPAC Name4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H7ClN4O5/c1-6-2-3-7(15(17)18)4-8(6)21-11-9(16(19)20)10(12)13-5-14-11/h2-5H,1H3
InChIKeyHJXAZEKLFKSNMY-UHFFFAOYSA-N
XLogP3.05
TPSA121.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine
CID 62102170
4-chloro-6-(2-chloro-5-methylphenoxy)-5-nitropyrimidine
CID 62101505
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23477233
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
2-chloro-5-methyl-4-(2-methyl-5-nitrophenoxy)pyridine
CID 83269016
4-chloro-6-(2,5-difluorophenoxy)-5-nitropyrimidine
CID 55169851
5-bromo-2-chloro-4-(2-methyl-5-nitrophenoxy)pyrimidine
CID 79075514
5-chloro-3-fluoro-2-(2-methyl-5-nitrophenoxy)pyridine
CID 79733934
5-chloro-2-(2-methyl-5-nitrophenoxy)pyridine
CID 66233897
6-(2-methyl-5-nitrophenoxy)-5-propylpyrimidin-4-amine
CID 80878866
3-chloro-6-(2-methyl-5-nitrophenoxy)pyridazine
CID 54915676
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine (CID 62102493) is 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine is Cc1ccc([N+](=O)[O-])cc1Oc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine?
The InChIKey is HJXAZEKLFKSNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O5/c1-6-2-3-7(15(17)18)4-8(6)21-11-9(16(19)20)10(12)13-5-14-11/h2-5H,1H3.
What are the key properties of 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine?
4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine has a molecular weight of 310.65 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine is sourced from PubChem (CID 62102493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).