2-amino-5-formylbenzonitrile

C8H6N2O — CID 15067194

IUPAC2-amino-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1N
InChIInChI=1S/C8H6N2O/c9-4-7-3-6(5-11)1-2-8(7)10/h1-3,5H,10H2
InChIKeyXAAOIISWHPZUEL-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.95
Rot. Bonds1

About 2-amino-5-formylbenzonitrile

2-amino-5-formylbenzonitrile (PubChem CID 15067194) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 2-amino-5-formylbenzonitrile.

Molecular Properties

Compound Name2-amino-5-formylbenzonitrile
PubChem CID15067194
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name2-amino-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1N
InChIInChI=1S/C8H6N2O/c9-4-7-3-6(5-11)1-2-8(7)10/h1-3,5H,10H2
InChIKeyXAAOIISWHPZUEL-UHFFFAOYSA-N
XLogP0.95
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-formylbenzonitrile?
The IUPAC name of 2-amino-5-formylbenzonitrile (CID 15067194) is 2-amino-5-formylbenzonitrile.
What is the SMILES notation for 2-amino-5-formylbenzonitrile?
The canonical SMILES for 2-amino-5-formylbenzonitrile is N#Cc1cc(C=O)ccc1N.
What is the InChIKey of 2-amino-5-formylbenzonitrile?
The InChIKey is XAAOIISWHPZUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c9-4-7-3-6(5-11)1-2-8(7)10/h1-3,5H,10H2.
What are the key properties of 2-amino-5-formylbenzonitrile?
2-amino-5-formylbenzonitrile has a molecular weight of 146.15 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-formylbenzonitrile is sourced from PubChem (CID 15067194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).