4-amino-3-nitrobenzaldehyde

C7H6N2O3 — CID 13237703

IUPAC4-amino-3-nitrobenzaldehyde
SMILESNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H,8H2
InChIKeyIIOCECYTBZBBAL-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.99
Rot. Bonds2

About 4-amino-3-nitrobenzaldehyde

4-amino-3-nitrobenzaldehyde (PubChem CID 13237703) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 4-amino-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-amino-3-nitrobenzaldehyde
PubChem CID13237703
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name4-amino-3-nitrobenzaldehyde
SMILESNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H,8H2
InChIKeyIIOCECYTBZBBAL-UHFFFAOYSA-N
XLogP0.99
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitrobenzaldehyde?
The IUPAC name of 4-amino-3-nitrobenzaldehyde (CID 13237703) is 4-amino-3-nitrobenzaldehyde.
What is the SMILES notation for 4-amino-3-nitrobenzaldehyde?
The canonical SMILES for 4-amino-3-nitrobenzaldehyde is Nc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitrobenzaldehyde?
The InChIKey is IIOCECYTBZBBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H,8H2.
What are the key properties of 4-amino-3-nitrobenzaldehyde?
4-amino-3-nitrobenzaldehyde has a molecular weight of 166.14 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitrobenzaldehyde is sourced from PubChem (CID 13237703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).