(4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate

C12H6Cl2N2O4 — CID 615156

IUPAC(4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate
SMILESCC(=O)Oc1c(Cl)c(Cl)c(OC(C)=O)c(C#N)c1C#N
InChIInChI=1S/C12H6Cl2N2O4/c1-5(17)19-11-7(3-15)8(4-16)12(20-6(2)18)10(14)9(11)13/h1-2H3
InChIKeyHZOYRHAKLMONMZ-UHFFFAOYSA-N
MW313.10 g/mol
LogP2.59
Rot. Bonds2

About (4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate

(4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate (PubChem CID 615156) has the molecular formula C12H6Cl2N2O4 and a molecular weight of 313.10 g/mol. Its IUPAC name is (4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate
PubChem CID615156
Molecular FormulaC12H6Cl2N2O4
Molecular Weight313.10 g/mol
Exact Mass311.97
IUPAC Name(4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate
SMILESCC(=O)Oc1c(Cl)c(Cl)c(OC(C)=O)c(C#N)c1C#N
InChIInChI=1S/C12H6Cl2N2O4/c1-5(17)19-11-7(3-15)8(4-16)12(20-6(2)18)10(14)9(11)13/h1-2H3
InChIKeyHZOYRHAKLMONMZ-UHFFFAOYSA-N
XLogP2.59
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dichloro-3,6-dimethoxybenzene-1,2-dicarbonitrile
CID 14150484
(2,3-Dichloro-5,6-dicyano-4-hydroxyphenyl) acetate
CID 12318081
4,5-Dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 10915605
4,5-Dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile
CID 14150487
4,5-Dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile
CID 15051316
4,5-Dichloro-3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile
CID 15115006
4,5-Dichloro-3,6-bis(3-methoxybutoxy)benzene-1,2-dicarbonitrile
CID 85762926
4,5-Dichloro-3,6-bis(2-ethoxyethoxy)benzene-1,2-dicarbonitrile
CID 85783387
4,5-Dichloro-3,6-dimethoxybenzene-1,2-dicarbonitrile
CID 88343443
4,5-Dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile
CID 139694402
4,5-Dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile
CID 139757765
4,5-Dichloro-3-hydroxy-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile
CID 139757766

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate?
The IUPAC name of (4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate (CID 615156) is (4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate.
What is the SMILES notation for (4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate?
The canonical SMILES for (4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate is CC(=O)Oc1c(Cl)c(Cl)c(OC(C)=O)c(C#N)c1C#N.
What is the InChIKey of (4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate?
The InChIKey is HZOYRHAKLMONMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2O4/c1-5(17)19-11-7(3-15)8(4-16)12(20-6(2)18)10(14)9(11)13/h1-2H3.
What are the key properties of (4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate?
(4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate has a molecular weight of 313.10 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,3-dichloro-5,6-dicyanophenyl) acetate is sourced from PubChem (CID 615156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).