(4-chlorophenyl) 2-nitrobenzoate

C13H8ClNO4 — CID 914136

IUPAC(4-chlorophenyl) 2-nitrobenzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClNO4/c14-9-5-7-10(8-6-9)19-13(16)11-3-1-2-4-12(11)15(17)18/h1-8H
InChIKeyPUYXZHBNJIAGDD-UHFFFAOYSA-N
MW277.66 g/mol
LogP3.47
Rot. Bonds3

About (4-chlorophenyl) 2-nitrobenzoate

(4-chlorophenyl) 2-nitrobenzoate (PubChem CID 914136) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is (4-chlorophenyl) 2-nitrobenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-nitrobenzoate
PubChem CID914136
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name(4-chlorophenyl) 2-nitrobenzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClNO4/c14-9-5-7-10(8-6-9)19-13(16)11-3-1-2-4-12(11)15(17)18/h1-8H
InChIKeyPUYXZHBNJIAGDD-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

(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate
CID 5343195
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate
CID 137021311
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561
2-(4-chlorophenoxy)-3-nitrobenzamide
CID 141017778
acetamide;(4-chlorophenyl)-(2-nitrophenyl)methanone
CID 70358542
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate
CID 141451535
cyano 2-nitrobenzoate
CID 154624336

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-nitrobenzoate?
The IUPAC name of (4-chlorophenyl) 2-nitrobenzoate (CID 914136) is (4-chlorophenyl) 2-nitrobenzoate.
What is the SMILES notation for (4-chlorophenyl) 2-nitrobenzoate?
The canonical SMILES for (4-chlorophenyl) 2-nitrobenzoate is O=C(Oc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4-chlorophenyl) 2-nitrobenzoate?
The InChIKey is PUYXZHBNJIAGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-9-5-7-10(8-6-9)19-13(16)11-3-1-2-4-12(11)15(17)18/h1-8H.
What are the key properties of (4-chlorophenyl) 2-nitrobenzoate?
(4-chlorophenyl) 2-nitrobenzoate 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-chlorophenyl) 2-nitrobenzoate is sourced from PubChem (CID 914136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).