(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate

C14H7Cl2NO5 — CID 4924587

IUPAC(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate
SMILESO=Cc1cc(Cl)cc(Cl)c1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H7Cl2NO5/c15-10-5-9(7-18)13(12(16)6-10)22-14(19)8-1-3-11(4-2-8)17(20)21/h1-7H
InChIKeyZPGHKFWSALPZJF-UHFFFAOYSA-N
MW340.12 g/mol
LogP3.93
Rot. Bonds4

About (2,4-dichloro-6-formylphenyl) 4-nitrobenzoate

(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate (PubChem CID 4924587) has the molecular formula C14H7Cl2NO5 and a molecular weight of 340.12 g/mol. Its IUPAC name is (2,4-dichloro-6-formylphenyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate
PubChem CID4924587
Molecular FormulaC14H7Cl2NO5
Molecular Weight340.12 g/mol
Exact Mass338.97
IUPAC Name(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate
SMILESO=Cc1cc(Cl)cc(Cl)c1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H7Cl2NO5/c15-10-5-9(7-18)13(12(16)6-10)22-14(19)8-1-3-11(4-2-8)17(20)21/h1-7H
InChIKeyZPGHKFWSALPZJF-UHFFFAOYSA-N
XLogP3.93
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formyl-6-methoxyphenyl) 4-nitrobenzoate
CID 804045
[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 21088111
(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
CID 804644
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
[(Z)-(2,4-dichlorophenyl)methylideneamino] 4-nitrobenzoate
CID 6025983
(4-chloro-2-formylphenyl) 4-chlorobenzoate
CID 806646
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126233402
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate
CID 55335083
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-6-formylphenyl) 4-nitrobenzoate?
The IUPAC name of (2,4-dichloro-6-formylphenyl) 4-nitrobenzoate (CID 4924587) is (2,4-dichloro-6-formylphenyl) 4-nitrobenzoate.
What is the SMILES notation for (2,4-dichloro-6-formylphenyl) 4-nitrobenzoate?
The canonical SMILES for (2,4-dichloro-6-formylphenyl) 4-nitrobenzoate is O=Cc1cc(Cl)cc(Cl)c1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2,4-dichloro-6-formylphenyl) 4-nitrobenzoate?
The InChIKey is ZPGHKFWSALPZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2NO5/c15-10-5-9(7-18)13(12(16)6-10)22-14(19)8-1-3-11(4-2-8)17(20)21/h1-7H.
What are the key properties of (2,4-dichloro-6-formylphenyl) 4-nitrobenzoate?
(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate has a molecular weight of 340.12 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-6-formylphenyl) 4-nitrobenzoate is sourced from PubChem (CID 4924587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).