(2-nitrophenyl) 3-chlorobenzoate

C13H8ClNO4 — CID 836200

IUPAC(2-nitrophenyl) 3-chlorobenzoate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C13H8ClNO4/c14-10-5-3-4-9(8-10)13(16)19-12-7-2-1-6-11(12)15(17)18/h1-8H
InChIKeyGSFICNLFXVMHBP-UHFFFAOYSA-N
MW277.66 g/mol
LogP3.47
Rot. Bonds3

About (2-nitrophenyl) 3-chlorobenzoate

(2-nitrophenyl) 3-chlorobenzoate (PubChem CID 836200) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is (2-nitrophenyl) 3-chlorobenzoate.

Molecular Properties

Compound Name(2-nitrophenyl) 3-chlorobenzoate
PubChem CID836200
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name(2-nitrophenyl) 3-chlorobenzoate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C13H8ClNO4/c14-10-5-3-4-9(8-10)13(16)19-12-7-2-1-6-11(12)15(17)18/h1-8H
InChIKeyGSFICNLFXVMHBP-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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Related Compounds

(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
(5-formyl-2-nitrophenyl) 3-chlorobenzoate
CID 155923770
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
CID 687479
(2-acetamidophenyl) 3-chlorobenzoate
CID 23011243
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(4,5-dicyano-2-nitrophenyl) benzoate
CID 13007070

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 3-chlorobenzoate?
The IUPAC name of (2-nitrophenyl) 3-chlorobenzoate (CID 836200) is (2-nitrophenyl) 3-chlorobenzoate.
What is the SMILES notation for (2-nitrophenyl) 3-chlorobenzoate?
The canonical SMILES for (2-nitrophenyl) 3-chlorobenzoate is O=C(Oc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of (2-nitrophenyl) 3-chlorobenzoate?
The InChIKey is GSFICNLFXVMHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-10-5-3-4-9(8-10)13(16)19-12-7-2-1-6-11(12)15(17)18/h1-8H.
What are the key properties of (2-nitrophenyl) 3-chlorobenzoate?
(2-nitrophenyl) 3-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 (2-nitrophenyl) 3-chlorobenzoate is sourced from PubChem (CID 836200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).