4-aminobenzaldehyde

C7H7NO — CID 11158

IUPAC4-aminobenzaldehyde
SMILESNc1ccc(C=O)cc1
InChIInChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
InChIKeyVATYWCRQDJIRAI-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.08
Rot. Bonds1

About 4-aminobenzaldehyde

4-aminobenzaldehyde (PubChem CID 11158) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 4-aminobenzaldehyde.

Molecular Properties

Compound Name4-aminobenzaldehyde
PubChem CID11158
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name4-aminobenzaldehyde
SMILESNc1ccc(C=O)cc1
InChIInChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
InChIKeyVATYWCRQDJIRAI-UHFFFAOYSA-N
XLogP1.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-Aminobenzamide
CID 1645
p-Aminopropiophenone
CID 6270
4-Nitrobenzaldehyde
CID 541
4-(Dimethylamino)Benzaldehyde
CID 7479
4-Aminobenzamide
CID 76079
p-Aminoacetophenone
CID 7468
4-Aminobenzoic acid hydrazide
CID 21450
2-Aminobenzaldehyde
CID 68255
4-Aminobenzophenone
CID 14346
4-amino-N-hydroxybenzamide
CID 245297
1-(4-Amino-phenyl)-2-phenyl-ethane-1,2-dione
CID 577464
1-Butanone, 1-(4-aminophenyl)-
CID 15527

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzaldehyde?
The IUPAC name of 4-aminobenzaldehyde (CID 11158) is 4-aminobenzaldehyde.
What is the SMILES notation for 4-aminobenzaldehyde?
The canonical SMILES for 4-aminobenzaldehyde is Nc1ccc(C=O)cc1.
What is the InChIKey of 4-aminobenzaldehyde?
The InChIKey is VATYWCRQDJIRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2.
What are the key properties of 4-aminobenzaldehyde?
4-aminobenzaldehyde has a molecular weight of 121.14 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzaldehyde is sourced from PubChem (CID 11158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).