(2,6-dichloro-4-nitrophenyl) acetate

C8H5Cl2NO4 — CID 53440733

IUPAC(2,6-dichloro-4-nitrophenyl) acetate
SMILESCC(=O)Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H5Cl2NO4/c1-4(12)15-8-6(9)2-5(11(13)14)3-7(8)10/h2-3H,1H3
InChIKeyXZJDKZCNNBGPOF-UHFFFAOYSA-N
MW250.04 g/mol
LogP2.83
Rot. Bonds2

About (2,6-dichloro-4-nitrophenyl) acetate

(2,6-dichloro-4-nitrophenyl) acetate (PubChem CID 53440733) has the molecular formula C8H5Cl2NO4 and a molecular weight of 250.04 g/mol. Its IUPAC name is (2,6-dichloro-4-nitrophenyl) acetate.

Molecular Properties

Compound Name(2,6-dichloro-4-nitrophenyl) acetate
PubChem CID53440733
Molecular FormulaC8H5Cl2NO4
Molecular Weight250.04 g/mol
Exact Mass248.96
IUPAC Name(2,6-dichloro-4-nitrophenyl) acetate
SMILESCC(=O)Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H5Cl2NO4/c1-4(12)15-8-6(9)2-5(11(13)14)3-7(8)10/h2-3H,1H3
InChIKeyXZJDKZCNNBGPOF-UHFFFAOYSA-N
XLogP2.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 52.83
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl) acetate
CID 14345185
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
CID 162332755
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
(2,6-dichloro-4-nitrophenyl) dihydrogen phosphate
CID 3082633
(2,6-dichloro-4-nitrophenyl) hydrogen phosphate
CID 4205027
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
1-cyclopentyl-2-(2,6-dichloro-4-nitrophenoxy)ethanone
CID 104752005
3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 62100169

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-4-nitrophenyl) acetate?
The IUPAC name of (2,6-dichloro-4-nitrophenyl) acetate (CID 53440733) is (2,6-dichloro-4-nitrophenyl) acetate.
What is the SMILES notation for (2,6-dichloro-4-nitrophenyl) acetate?
The canonical SMILES for (2,6-dichloro-4-nitrophenyl) acetate is CC(=O)Oc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2,6-dichloro-4-nitrophenyl) acetate?
The InChIKey is XZJDKZCNNBGPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO4/c1-4(12)15-8-6(9)2-5(11(13)14)3-7(8)10/h2-3H,1H3.
What are the key properties of (2,6-dichloro-4-nitrophenyl) acetate?
(2,6-dichloro-4-nitrophenyl) acetate has a molecular weight of 250.04 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-nitrophenyl) acetate is sourced from PubChem (CID 53440733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).