2-(5-chloro-2-nitrophenyl)benzaldehyde

C13H8ClNO3 — CID 3014581

IUPAC2-(5-chloro-2-nitrophenyl)benzaldehyde
SMILESO=Cc1ccccc1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClNO3/c14-10-5-6-13(15(17)18)12(7-10)11-4-2-1-3-9(11)8-16/h1-8H
InChIKeyXTTUZNBGQNCTFY-UHFFFAOYSA-N
MW261.66 g/mol
LogP3.73
Rot. Bonds3

About 2-(5-chloro-2-nitrophenyl)benzaldehyde

2-(5-chloro-2-nitrophenyl)benzaldehyde (PubChem CID 3014581) has the molecular formula C13H8ClNO3 and a molecular weight of 261.66 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenyl)benzaldehyde
PubChem CID3014581
Molecular FormulaC13H8ClNO3
Molecular Weight261.66 g/mol
Exact Mass261.02
IUPAC Name2-(5-chloro-2-nitrophenyl)benzaldehyde
SMILESO=Cc1ccccc1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClNO3/c14-10-5-6-13(15(17)18)12(7-10)11-4-2-1-3-9(11)8-16/h1-8H
InChIKeyXTTUZNBGQNCTFY-UHFFFAOYSA-N
XLogP3.73
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-(2,5-dichlorophenyl)benzaldehyde
CID 58037863
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
6-chloro-2-(5-chloro-2-nitrophenyl)pyridine-3-carbaldehyde
CID 134238267
3-(5-chloro-2-nitrophenyl)fluoranthene
CID 134301029
2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde
CID 88507097
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde
CID 175450358
2-[2-(oxo(113C)methyl)phenyl](13C2)benzaldehyde
CID 169434237
sodium 2-nitrobenzaldehyde
CID 23669302
2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
ethane;2-nitrobenzaldehyde
CID 91029364

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenyl)benzaldehyde?
The IUPAC name of 2-(5-chloro-2-nitrophenyl)benzaldehyde (CID 3014581) is 2-(5-chloro-2-nitrophenyl)benzaldehyde.
What is the SMILES notation for 2-(5-chloro-2-nitrophenyl)benzaldehyde?
The canonical SMILES for 2-(5-chloro-2-nitrophenyl)benzaldehyde is O=Cc1ccccc1-c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-nitrophenyl)benzaldehyde?
The InChIKey is XTTUZNBGQNCTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3/c14-10-5-6-13(15(17)18)12(7-10)11-4-2-1-3-9(11)8-16/h1-8H.
What are the key properties of 2-(5-chloro-2-nitrophenyl)benzaldehyde?
2-(5-chloro-2-nitrophenyl)benzaldehyde has a molecular weight of 261.66 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenyl)benzaldehyde is sourced from PubChem (CID 3014581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).