2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane

C11H12ClNO4 — CID 23884

IUPAC2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane
SMILESCC1([N+](=O)[O-])COC(c2ccc(Cl)cc2)OC1
InChIInChI=1S/C11H12ClNO4/c1-11(13(14)15)6-16-10(17-7-11)8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3
InChIKeyMMHGEVPLISXPCY-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.42
Rot. Bonds2

About 2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane

2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane (PubChem CID 23884) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane
PubChem CID23884
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane
SMILESCC1([N+](=O)[O-])COC(c2ccc(Cl)cc2)OC1
InChIInChI=1S/C11H12ClNO4/c1-11(13(14)15)6-16-10(17-7-11)8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3
InChIKeyMMHGEVPLISXPCY-UHFFFAOYSA-N
XLogP2.42
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

m-Dioxan-5-amine, 2-(p-chlorophenyl)-
CID 52839
5-Ethyl-2-(4-methylphenyl)-5-nitro-1,3-dioxane
CID 230966
1,3-Dioxane, 2-(4-chlorophenyl)-
CID 252517
m-Dioxan-5-amine, 2-(p-chlorophenyl)-5-methyl-
CID 28333
2-(4-Chlorophenyl)-5-ethyl-5-nitro-1,3-dioxane
CID 221990
5-Methyl-5-nitro-2-phenyl-1,3-dioxane
CID 347851
m-Dioxan-5-amine, 2-(p-chlorophenyl)-5-ethyl-
CID 52840
Orthobenzoic acid, p-chloro-, cyclic ester with 2-(hydroxymethyl)-2-nitro-1,3-propanediol
CID 175720
5-Methyl-2-(4-methylphenyl)-5-nitro-1,3-dioxane
CID 231492
6-(4-Chlorophenyl)-2-methyl-1,5,2-dioxazinane
CID 386976
5-Nitro-2-phenyl-5-(trifluoromethyl)-m-dioxane
CID 129803665
2-Phenyl-5-nitro-1,3-dioxane
CID 12768841

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane (CID 23884) is 2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane is CC1([N+](=O)[O-])COC(c2ccc(Cl)cc2)OC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane?
The InChIKey is MMHGEVPLISXPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-11(13(14)15)6-16-10(17-7-11)8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane?
2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane has a molecular weight of 257.67 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane is sourced from PubChem (CID 23884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).