(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate

C14H9BrClNO5 — CID 8881641

IUPAC(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate
SMILESO=C(COc1cccc(Br)c1)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H9BrClNO5/c15-9-2-1-3-11(6-9)21-8-14(18)22-13-5-4-10(17(19)20)7-12(13)16/h1-7H,8H2
InChIKeyDPQXOPZEKZRQIE-UHFFFAOYSA-N
MW386.59 g/mol
LogP4.00
Rot. Bonds5

About (2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate

(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate (PubChem CID 8881641) has the molecular formula C14H9BrClNO5 and a molecular weight of 386.59 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate
PubChem CID8881641
Molecular FormulaC14H9BrClNO5
Molecular Weight386.59 g/mol
Exact Mass384.94
IUPAC Name(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate
SMILESO=C(COc1cccc(Br)c1)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H9BrClNO5/c15-9-2-1-3-11(6-9)21-8-14(18)22-13-5-4-10(17(19)20)7-12(13)16/h1-7H,8H2
InChIKeyDPQXOPZEKZRQIE-UHFFFAOYSA-N
XLogP4.00
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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) 2-(4-benzoylphenoxy)acetate
CID 8881767
1-(3-bromophenyl)-2-(2-chloro-4-nitrophenoxy)ethanone
CID 7873660
(2-chloro-4-nitrophenyl) 2-(2-fluorophenoxy)acetate
CID 8881772
(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 17188148
(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
2-(3-bromophenoxy)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7818423
(2-chloro-4-nitrophenyl) acetate
CID 14345185
N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide
CID 90576492
sodium 2-(3-bromophenoxy)acetate
CID 19205570
(4-chloro-2-nitrophenyl) 2-phenoxyacetate
CID 4287531
(E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551044

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate?
The IUPAC name of (2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate (CID 8881641) is (2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate is O=C(COc1cccc(Br)c1)Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate?
The InChIKey is DPQXOPZEKZRQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO5/c15-9-2-1-3-11(6-9)21-8-14(18)22-13-5-4-10(17(19)20)7-12(13)16/h1-7H,8H2.
What are the key properties of (2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate?
(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate has a molecular weight of 386.59 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 8881641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).