3-(4-nitrophenyl)benzaldehyde

C13H9NO3 — CID 46193459

IUPAC3-(4-nitrophenyl)benzaldehyde
SMILESO=Cc1cccc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H9NO3/c15-9-10-2-1-3-12(8-10)11-4-6-13(7-5-11)14(16)17/h1-9H
InChIKeyISCXTQCSUUHIGZ-UHFFFAOYSA-N
MW227.22 g/mol
LogP3.07
Rot. Bonds3

About 3-(4-nitrophenyl)benzaldehyde

3-(4-nitrophenyl)benzaldehyde (PubChem CID 46193459) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(4-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name3-(4-nitrophenyl)benzaldehyde
PubChem CID46193459
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name3-(4-nitrophenyl)benzaldehyde
SMILESO=Cc1cccc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H9NO3/c15-9-10-2-1-3-12(8-10)11-4-6-13(7-5-11)14(16)17/h1-9H
InChIKeyISCXTQCSUUHIGZ-UHFFFAOYSA-N
XLogP3.07
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 53.07
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

CID 175409039
CID 175409039
3-(4-hydroxy-3-nitrophenyl)benzaldehyde
CID 53221609
3-(4-chloro-3-nitrophenyl)benzaldehyde
CID 82039643
2-nitro-5-(4-nitrophenyl)benzaldehyde
CID 178001755
3-(3,4-diaminophenyl)benzaldehyde
CID 154095647
3-(4-nitrophenyl)phenol
CID 15743438
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
4-[3-(4-nitrophenyl)phenyl]-N,N-bis[4-[3-(4-nitrophenyl)phenyl]phenyl]aniline
CID 59757686
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956
[4-(3-formylphenyl)phenyl]boronic acid
CID 23005401
4-hydroxybenzaldehyde;3-nitrobenzaldehyde
CID 157352105

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)benzaldehyde?
The IUPAC name of 3-(4-nitrophenyl)benzaldehyde (CID 46193459) is 3-(4-nitrophenyl)benzaldehyde.
What is the SMILES notation for 3-(4-nitrophenyl)benzaldehyde?
The canonical SMILES for 3-(4-nitrophenyl)benzaldehyde is O=Cc1cccc(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(4-nitrophenyl)benzaldehyde?
The InChIKey is ISCXTQCSUUHIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c15-9-10-2-1-3-12(8-10)11-4-6-13(7-5-11)14(16)17/h1-9H.
What are the key properties of 3-(4-nitrophenyl)benzaldehyde?
3-(4-nitrophenyl)benzaldehyde has a molecular weight of 227.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)benzaldehyde is sourced from PubChem (CID 46193459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).