(2,5-dichlorophenyl) 3-nitrobenzoate

C13H7Cl2NO4 — CID 2672079

IUPAC(2,5-dichlorophenyl) 3-nitrobenzoate
SMILESO=C(Oc1cc(Cl)ccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H7Cl2NO4/c14-9-4-5-11(15)12(7-9)20-13(17)8-2-1-3-10(6-8)16(18)19/h1-7H
InChIKeyCLAARNKDRRQWHV-UHFFFAOYSA-N
MW312.11 g/mol
LogP4.12
Rot. Bonds3

About (2,5-dichlorophenyl) 3-nitrobenzoate

(2,5-dichlorophenyl) 3-nitrobenzoate (PubChem CID 2672079) has the molecular formula C13H7Cl2NO4 and a molecular weight of 312.11 g/mol. Its IUPAC name is (2,5-dichlorophenyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) 3-nitrobenzoate
PubChem CID2672079
Molecular FormulaC13H7Cl2NO4
Molecular Weight312.11 g/mol
Exact Mass310.98
IUPAC Name(2,5-dichlorophenyl) 3-nitrobenzoate
SMILESO=C(Oc1cc(Cl)ccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H7Cl2NO4/c14-9-4-5-11(15)12(7-9)20-13(17)8-2-1-3-10(6-8)16(18)19/h1-7H
InChIKeyCLAARNKDRRQWHV-UHFFFAOYSA-N
XLogP4.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 54.12
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-benzyl-4-chlorophenyl) 3-nitrobenzoate
CID 7924199
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91727051
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) 3-nitrobenzoate?
The IUPAC name of (2,5-dichlorophenyl) 3-nitrobenzoate (CID 2672079) is (2,5-dichlorophenyl) 3-nitrobenzoate.
What is the SMILES notation for (2,5-dichlorophenyl) 3-nitrobenzoate?
The canonical SMILES for (2,5-dichlorophenyl) 3-nitrobenzoate is O=C(Oc1cc(Cl)ccc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2,5-dichlorophenyl) 3-nitrobenzoate?
The InChIKey is CLAARNKDRRQWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO4/c14-9-4-5-11(15)12(7-9)20-13(17)8-2-1-3-10(6-8)16(18)19/h1-7H.
What are the key properties of (2,5-dichlorophenyl) 3-nitrobenzoate?
(2,5-dichlorophenyl) 3-nitrobenzoate has a molecular weight of 312.11 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) 3-nitrobenzoate is sourced from PubChem (CID 2672079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).