(4-nitrophenyl) 2-chlorobenzoate

C13H8ClNO4 — CID 532556

IUPAC(4-nitrophenyl) 2-chlorobenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C13H8ClNO4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H
InChIKeyLYQCUKYZFNQYEG-UHFFFAOYSA-N
MW277.66 g/mol
LogP3.47
Rot. Bonds3

About (4-nitrophenyl) 2-chlorobenzoate

(4-nitrophenyl) 2-chlorobenzoate (PubChem CID 532556) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is (4-nitrophenyl) 2-chlorobenzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-chlorobenzoate
PubChem CID532556
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name(4-nitrophenyl) 2-chlorobenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C13H8ClNO4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H
InChIKeyLYQCUKYZFNQYEG-UHFFFAOYSA-N
XLogP3.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-chlorobenzoate?
The IUPAC name of (4-nitrophenyl) 2-chlorobenzoate (CID 532556) is (4-nitrophenyl) 2-chlorobenzoate.
What is the SMILES notation for (4-nitrophenyl) 2-chlorobenzoate?
The canonical SMILES for (4-nitrophenyl) 2-chlorobenzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl.
What is the InChIKey of (4-nitrophenyl) 2-chlorobenzoate?
The InChIKey is LYQCUKYZFNQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H.
What are the key properties of (4-nitrophenyl) 2-chlorobenzoate?
(4-nitrophenyl) 2-chlorobenzoate has a molecular weight of 277.66 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-chlorobenzoate is sourced from PubChem (CID 532556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).