2-(4-chloroanilino)-5-nitrobenzaldehyde

C13H9ClN2O3 — CID 12858732

IUPAC2-(4-chloroanilino)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O3/c14-10-1-3-11(4-2-10)15-13-6-5-12(16(18)19)7-9(13)8-17/h1-8,15H
InChIKeyWCQSSONTUSBXIV-UHFFFAOYSA-N
MW276.68 g/mol
LogP3.80
Rot. Bonds4

About 2-(4-chloroanilino)-5-nitrobenzaldehyde

2-(4-chloroanilino)-5-nitrobenzaldehyde (PubChem CID 12858732) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is 2-(4-chloroanilino)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(4-chloroanilino)-5-nitrobenzaldehyde
PubChem CID12858732
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name2-(4-chloroanilino)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O3/c14-10-1-3-11(4-2-10)15-13-6-5-12(16(18)19)7-9(13)8-17/h1-8,15H
InChIKeyWCQSSONTUSBXIV-UHFFFAOYSA-N
XLogP3.80
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-5-nitrobenzaldehyde?
The IUPAC name of 2-(4-chloroanilino)-5-nitrobenzaldehyde (CID 12858732) is 2-(4-chloroanilino)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(4-chloroanilino)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(4-chloroanilino)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-5-nitrobenzaldehyde?
The InChIKey is WCQSSONTUSBXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c14-10-1-3-11(4-2-10)15-13-6-5-12(16(18)19)7-9(13)8-17/h1-8,15H.
What are the key properties of 2-(4-chloroanilino)-5-nitrobenzaldehyde?
2-(4-chloroanilino)-5-nitrobenzaldehyde has a molecular weight of 276.68 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-5-nitrobenzaldehyde is sourced from PubChem (CID 12858732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).