(4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C14H13Cl2NO3 — CID 171316146

IUPAC(4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)Oc1ccc(N=O)cc1
InChIInChI=1S/C14H13Cl2NO3/c1-14(2)10(7-11(15)16)12(14)13(18)20-9-5-3-8(17-19)4-6-9/h3-7,10,12H,1-2H3
InChIKeyUHRUFDVBVSUUDG-UHFFFAOYSA-N
MW314.17 g/mol
LogP4.58
Rot. Bonds4

About (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 171316146) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID171316146
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name(4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)Oc1ccc(N=O)cc1
InChIInChI=1S/C14H13Cl2NO3/c1-14(2)10(7-11(15)16)12(14)13(18)20-9-5-3-8(17-19)4-6-9/h3-7,10,12H,1-2H3
InChIKeyUHRUFDVBVSUUDG-UHFFFAOYSA-N
XLogP4.58
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 171316146) is (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)Oc1ccc(N=O)cc1.
What is the InChIKey of (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is UHRUFDVBVSUUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-14(2)10(7-11(15)16)12(14)13(18)20-9-5-3-8(17-19)4-6-9/h3-7,10,12H,1-2H3.
What are the key properties of (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 314.17 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 171316146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).