sodium 2-nitrobenzaldehyde

C7H5NNaO3+ — CID 23669302

IUPACsodium 2-nitrobenzaldehyde
SMILESO=Cc1ccccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C7H5NO3.Na/c9-5-6-3-1-2-4-7(6)8(10)11;/h1-5H;/q;+1
InChIKeyBPWBVJCJSYWGJH-UHFFFAOYSA-N
MW174.11 g/mol
LogP-1.59
Rot. Bonds2

About sodium 2-nitrobenzaldehyde

sodium 2-nitrobenzaldehyde (PubChem CID 23669302) has the molecular formula C7H5NNaO3+ and a molecular weight of 174.11 g/mol. Its IUPAC name is sodium 2-nitrobenzaldehyde.

Molecular Properties

Compound Namesodium 2-nitrobenzaldehyde
PubChem CID23669302
Molecular FormulaC7H5NNaO3+
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Namesodium 2-nitrobenzaldehyde
SMILESO=Cc1ccccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C7H5NO3.Na/c9-5-6-3-1-2-4-7(6)8(10)11;/h1-5H;/q;+1
InChIKeyBPWBVJCJSYWGJH-UHFFFAOYSA-N
XLogP-1.59
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-1.59
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'}

Analyze sodium 2-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-nitrobenzaldehyde
CID 91029364
ethanol;2-nitrobenzaldehyde
CID 175129011
2-formyl-6-nitrophenolate
CID 4158950
formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
CID 174961995
1-nitro-2-(2-nitroethenyl)benzene
CID 59408863
N-methyl-1-(2-nitrophenyl)methanimine oxide
CID 6193987
methanethione;methyl propanoate;2-nitrobenzaldehyde
CID 175428149
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
3-nitronaphthalene-2-carbaldehyde
CID 12069028
(2-nitrophenyl)methanimine
CID 19760322
2-(2-nitrophenyl)ethenesulfonyl chloride
CID 54483886
2-chlorobenzaldehyde;2-nitrobenzonitrile
CID 87358266

Frequently Asked Questions

What is the IUPAC name of sodium 2-nitrobenzaldehyde?
The IUPAC name of sodium 2-nitrobenzaldehyde (CID 23669302) is sodium 2-nitrobenzaldehyde.
What is the SMILES notation for sodium 2-nitrobenzaldehyde?
The canonical SMILES for sodium 2-nitrobenzaldehyde is O=Cc1ccccc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 2-nitrobenzaldehyde?
The InChIKey is BPWBVJCJSYWGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3.Na/c9-5-6-3-1-2-4-7(6)8(10)11;/h1-5H;/q;+1.
What are the key properties of sodium 2-nitrobenzaldehyde?
sodium 2-nitrobenzaldehyde has a molecular weight of 174.11 g/mol, XLogP of -1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-nitrobenzaldehyde is sourced from PubChem (CID 23669302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).