2-nitro-5-(4-nitrophenyl)benzaldehyde

C13H8N2O5 — CID 178001755

IUPAC2-nitro-5-(4-nitrophenyl)benzaldehyde
SMILESO=Cc1cc(-c2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O5/c16-8-11-7-10(3-6-13(11)15(19)20)9-1-4-12(5-2-9)14(17)18/h1-8H
InChIKeyVLVSSXIYVDGUSQ-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.98
Rot. Bonds4

About 2-nitro-5-(4-nitrophenyl)benzaldehyde

2-nitro-5-(4-nitrophenyl)benzaldehyde (PubChem CID 178001755) has the molecular formula C13H8N2O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-nitro-5-(4-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name2-nitro-5-(4-nitrophenyl)benzaldehyde
PubChem CID178001755
Molecular FormulaC13H8N2O5
Molecular Weight272.22 g/mol
Exact Mass272.04
IUPAC Name2-nitro-5-(4-nitrophenyl)benzaldehyde
SMILESO=Cc1cc(-c2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O5/c16-8-11-7-10(3-6-13(11)15(19)20)9-1-4-12(5-2-9)14(17)18/h1-8H
InChIKeyVLVSSXIYVDGUSQ-UHFFFAOYSA-N
XLogP2.98
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.98
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'}

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Related Compounds

5-(3,5-dichlorophenyl)-2-nitrobenzaldehyde
CID 176548411
3-(4-nitrophenyl)benzaldehyde
CID 46193459
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
2-bromo-1-nitro-4-(4-nitrophenyl)benzene
CID 71385035
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203
2-nitro-4-(3,4,5-trifluorophenyl)benzaldehyde
CID 176730094
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
sodium 2-nitrobenzaldehyde
CID 23669302
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
3-nitronaphthalene-2-carbaldehyde
CID 12069028
2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
CID 102030733
4-(3-formyl-4-nitrophenyl)but-3-ynenitrile
CID 170475490

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(4-nitrophenyl)benzaldehyde?
The IUPAC name of 2-nitro-5-(4-nitrophenyl)benzaldehyde (CID 178001755) is 2-nitro-5-(4-nitrophenyl)benzaldehyde.
What is the SMILES notation for 2-nitro-5-(4-nitrophenyl)benzaldehyde?
The canonical SMILES for 2-nitro-5-(4-nitrophenyl)benzaldehyde is O=Cc1cc(-c2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(4-nitrophenyl)benzaldehyde?
The InChIKey is VLVSSXIYVDGUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O5/c16-8-11-7-10(3-6-13(11)15(19)20)9-1-4-12(5-2-9)14(17)18/h1-8H.
What are the key properties of 2-nitro-5-(4-nitrophenyl)benzaldehyde?
2-nitro-5-(4-nitrophenyl)benzaldehyde has a molecular weight of 272.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(4-nitrophenyl)benzaldehyde is sourced from PubChem (CID 178001755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).