3-(4-chloro-3-nitrophenyl)benzaldehyde

C13H8ClNO3 — CID 82039643

IUPAC3-(4-chloro-3-nitrophenyl)benzaldehyde
SMILESO=Cc1cccc(-c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H8ClNO3/c14-12-5-4-11(7-13(12)15(17)18)10-3-1-2-9(6-10)8-16/h1-8H
InChIKeyCEHQXFXYGJSABH-UHFFFAOYSA-N
MW261.66 g/mol
LogP3.73
Rot. Bonds3

About 3-(4-chloro-3-nitrophenyl)benzaldehyde

3-(4-chloro-3-nitrophenyl)benzaldehyde (PubChem CID 82039643) has the molecular formula C13H8ClNO3 and a molecular weight of 261.66 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)benzaldehyde
PubChem CID82039643
Molecular FormulaC13H8ClNO3
Molecular Weight261.66 g/mol
Exact Mass261.02
IUPAC Name3-(4-chloro-3-nitrophenyl)benzaldehyde
SMILESO=Cc1cccc(-c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H8ClNO3/c14-12-5-4-11(7-13(12)15(17)18)10-3-1-2-9(6-10)8-16/h1-8H
InChIKeyCEHQXFXYGJSABH-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

3-(4-hydroxy-3-nitrophenyl)benzaldehyde
CID 53221609
3-(4-nitrophenyl)benzaldehyde
CID 46193459
3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde
CID 82039651
CID 175409039
CID 175409039
3-(3,5-dichlorophenyl)benzaldehyde
CID 2758152
3-(4-chloro-3-nitrophenyl)-6-methyl-1,2-dihydro-1,2,4-triazine-5-carbaldehyde
CID 174434238
1-(4-chloro-3-nitrophenyl)-N-(4-phenylphenyl)methanimine
CID 21240098
4-(4-hydroxy-3-nitrophenyl)benzaldehyde
CID 53221610
(4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
CID 135699336
4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
CID 4537965
3-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 60722583
3-chloro-4-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717213

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)benzaldehyde?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)benzaldehyde (CID 82039643) is 3-(4-chloro-3-nitrophenyl)benzaldehyde.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)benzaldehyde?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)benzaldehyde is O=Cc1cccc(-c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)benzaldehyde?
The InChIKey is CEHQXFXYGJSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3/c14-12-5-4-11(7-13(12)15(17)18)10-3-1-2-9(6-10)8-16/h1-8H.
What are the key properties of 3-(4-chloro-3-nitrophenyl)benzaldehyde?
3-(4-chloro-3-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 3-(4-chloro-3-nitrophenyl)benzaldehyde is sourced from PubChem (CID 82039643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).