4-formylbenzoic acid;3-nitrobenzaldehyde

C15H11NO6 — CID 87574324

IUPAC4-formylbenzoic acid;3-nitrobenzaldehyde
SMILESO=Cc1ccc(C(=O)O)cc1.O=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6O3.C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11;9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11);1-5H
InChIKeyGVZCRSLDJIJXIY-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.60
Rot. Bonds4

About 4-formylbenzoic acid;3-nitrobenzaldehyde

4-formylbenzoic acid;3-nitrobenzaldehyde (PubChem CID 87574324) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-formylbenzoic acid;3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-formylbenzoic acid;3-nitrobenzaldehyde
PubChem CID87574324
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name4-formylbenzoic acid;3-nitrobenzaldehyde
SMILESO=Cc1ccc(C(=O)O)cc1.O=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6O3.C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11;9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11);1-5H
InChIKeyGVZCRSLDJIJXIY-UHFFFAOYSA-N
XLogP2.60
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
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

benzoic acid;3-nitrobenzaldehyde
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azanium 4-formylbenzoic acid
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3-[(3-nitrophenyl)methylideneamino]benzoic acid
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1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
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formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
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(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
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4-(4-formyl-2-nitroanilino)benzoic acid
CID 118007755
4-nitrobenzoic acid;trimethylsilane
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Frequently Asked Questions

What is the IUPAC name of 4-formylbenzoic acid;3-nitrobenzaldehyde?
The IUPAC name of 4-formylbenzoic acid;3-nitrobenzaldehyde (CID 87574324) is 4-formylbenzoic acid;3-nitrobenzaldehyde.
What is the SMILES notation for 4-formylbenzoic acid;3-nitrobenzaldehyde?
The canonical SMILES for 4-formylbenzoic acid;3-nitrobenzaldehyde is O=Cc1ccc(C(=O)O)cc1.O=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-formylbenzoic acid;3-nitrobenzaldehyde?
The InChIKey is GVZCRSLDJIJXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11;9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11);1-5H.
What are the key properties of 4-formylbenzoic acid;3-nitrobenzaldehyde?
4-formylbenzoic acid;3-nitrobenzaldehyde has a molecular weight of 301.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylbenzoic acid;3-nitrobenzaldehyde is sourced from PubChem (CID 87574324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).