2-(4,5-dichloro-2-nitrophenyl)acetate

C8H4Cl2NO4- — CID 6994184

IUPAC2-(4,5-dichloro-2-nitrophenyl)acetate
SMILESO=C([O-])Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5Cl2NO4/c9-5-1-4(2-8(12)13)7(11(14)15)3-6(5)10/h1,3H,2H2,(H,12,13)/p-1
InChIKeyNIBVBDGBJQMRNF-UHFFFAOYSA-M
MW249.03 g/mol
LogP1.19
Rot. Bonds3

About 2-(4,5-dichloro-2-nitrophenyl)acetate

2-(4,5-dichloro-2-nitrophenyl)acetate (PubChem CID 6994184) has the molecular formula C8H4Cl2NO4- and a molecular weight of 249.03 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-nitrophenyl)acetate.

Molecular Properties

Compound Name2-(4,5-dichloro-2-nitrophenyl)acetate
PubChem CID6994184
Molecular FormulaC8H4Cl2NO4-
Molecular Weight249.03 g/mol
Exact Mass247.95
IUPAC Name2-(4,5-dichloro-2-nitrophenyl)acetate
SMILESO=C([O-])Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5Cl2NO4/c9-5-1-4(2-8(12)13)7(11(14)15)3-6(5)10/h1,3H,2H2,(H,12,13)/p-1
InChIKeyNIBVBDGBJQMRNF-UHFFFAOYSA-M
XLogP1.19
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 51.19
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

ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
2-(4-chloro-5-cyclopropyl-2-nitrophenyl)acetic acid
CID 170578342
4,5-dichloro-2-nitrobenzamide
CID 69073651
(4-bromo-5-chloro-2-nitrophenyl)methanol
CID 131289970
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
(5-chloro-4-iodo-2-nitrophenyl)methanol
CID 171007120
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
2-(3-nitro-4-oxidophenyl)acetate
CID 7058138
1-chloro-2,4-dinitro-5-propylbenzene
CID 58056273
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-nitrophenyl)acetate?
The IUPAC name of 2-(4,5-dichloro-2-nitrophenyl)acetate (CID 6994184) is 2-(4,5-dichloro-2-nitrophenyl)acetate.
What is the SMILES notation for 2-(4,5-dichloro-2-nitrophenyl)acetate?
The canonical SMILES for 2-(4,5-dichloro-2-nitrophenyl)acetate is O=C([O-])Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4,5-dichloro-2-nitrophenyl)acetate?
The InChIKey is NIBVBDGBJQMRNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5Cl2NO4/c9-5-1-4(2-8(12)13)7(11(14)15)3-6(5)10/h1,3H,2H2,(H,12,13)/p-1.
What are the key properties of 2-(4,5-dichloro-2-nitrophenyl)acetate?
2-(4,5-dichloro-2-nitrophenyl)acetate has a molecular weight of 249.03 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-nitrophenyl)acetate is sourced from PubChem (CID 6994184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).