4-formylbenzamide;methanamine

C9H12N2O2 — CID 144619239

IUPAC4-formylbenzamide;methanamine
SMILESCN.NC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C8H7NO2.CH5N/c9-8(11)7-3-1-6(5-10)2-4-7;1-2/h1-5H,(H2,9,11);2H2,1H3
InChIKeyACYRQIMBXCDBRG-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.17
Rot. Bonds2

About 4-formylbenzamide;methanamine

4-formylbenzamide;methanamine (PubChem CID 144619239) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-formylbenzamide;methanamine.

Molecular Properties

Compound Name4-formylbenzamide;methanamine
PubChem CID144619239
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-formylbenzamide;methanamine
SMILESCN.NC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C8H7NO2.CH5N/c9-8(11)7-3-1-6(5-10)2-4-7;1-2/h1-5H,(H2,9,11);2H2,1H3
InChIKeyACYRQIMBXCDBRG-UHFFFAOYSA-N
XLogP0.17
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formylbenzamide;methanamine?
The IUPAC name of 4-formylbenzamide;methanamine (CID 144619239) is 4-formylbenzamide;methanamine.
What is the SMILES notation for 4-formylbenzamide;methanamine?
The canonical SMILES for 4-formylbenzamide;methanamine is CN.NC(=O)c1ccc(C=O)cc1.
What is the InChIKey of 4-formylbenzamide;methanamine?
The InChIKey is ACYRQIMBXCDBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.CH5N/c9-8(11)7-3-1-6(5-10)2-4-7;1-2/h1-5H,(H2,9,11);2H2,1H3.
What are the key properties of 4-formylbenzamide;methanamine?
4-formylbenzamide;methanamine has a molecular weight of 180.21 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylbenzamide;methanamine is sourced from PubChem (CID 144619239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).