3-nitrobenzaldehyde

C7H5NO3 — CID 7449

IUPAC3-nitrobenzaldehyde
SMILESO=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
InChIKeyZETIVVHRRQLWFW-UHFFFAOYSA-N
MW151.12 g/mol
LogP1.41
Rot. Bonds2

About 3-nitrobenzaldehyde

3-nitrobenzaldehyde (PubChem CID 7449) has the molecular formula C7H5NO3 and a molecular weight of 151.12 g/mol. Its IUPAC name is 3-nitrobenzaldehyde.

Molecular Properties

Compound Name3-nitrobenzaldehyde
PubChem CID7449
Molecular FormulaC7H5NO3
Molecular Weight151.12 g/mol
Exact Mass151.03
IUPAC Name3-nitrobenzaldehyde
SMILESO=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
InChIKeyZETIVVHRRQLWFW-UHFFFAOYSA-N
XLogP1.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 51.41
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

4-Nitrobenzaldehyde
CID 541
3,5-Dinitrobenzamide
CID 4511
Iniparib
CID 9796068
2-Nitrobenzaldehyde
CID 11101
m-Nitroacetophenone
CID 8494
Benzoyl chloride, 3-nitro-
CID 8495
4-Nitrobenzamide
CID 12091
3-Nitrobenzamide
CID 12576
p-Nitroacetophenone
CID 7487
4-Nitrocinnamaldehyde
CID 5354135
2-Chloro-5-nitrobenzaldehyde
CID 72933
1,2-Bis(3-nitrophenyl)-1,2-ethanedione
CID 101375

Frequently Asked Questions

What is the IUPAC name of 3-nitrobenzaldehyde?
The IUPAC name of 3-nitrobenzaldehyde (CID 7449) is 3-nitrobenzaldehyde.
What is the SMILES notation for 3-nitrobenzaldehyde?
The canonical SMILES for 3-nitrobenzaldehyde is O=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitrobenzaldehyde?
The InChIKey is ZETIVVHRRQLWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H.
What are the key properties of 3-nitrobenzaldehyde?
3-nitrobenzaldehyde has a molecular weight of 151.12 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobenzaldehyde is sourced from PubChem (CID 7449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).