2-[(4-nitrosophenyl)methylamino]acetonitrile

C9H9N3O — CID 140533237

IUPAC2-[(4-nitrosophenyl)methylamino]acetonitrile
SMILESN#CCNCc1ccc(N=O)cc1
InChIInChI=1S/C9H9N3O/c10-5-6-11-7-8-1-3-9(12-13)4-2-8/h1-4,11H,6-7H2
InChIKeyZZTHENAFBAVXII-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.70
Rot. Bonds4

About 2-[(4-nitrosophenyl)methylamino]acetonitrile

2-[(4-nitrosophenyl)methylamino]acetonitrile (PubChem CID 140533237) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-[(4-nitrosophenyl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(4-nitrosophenyl)methylamino]acetonitrile
PubChem CID140533237
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2-[(4-nitrosophenyl)methylamino]acetonitrile
SMILESN#CCNCc1ccc(N=O)cc1
InChIInChI=1S/C9H9N3O/c10-5-6-11-7-8-1-3-9(12-13)4-2-8/h1-4,11H,6-7H2
InChIKeyZZTHENAFBAVXII-UHFFFAOYSA-N
XLogP1.70
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrosophenyl)methylamino]acetonitrile?
The IUPAC name of 2-[(4-nitrosophenyl)methylamino]acetonitrile (CID 140533237) is 2-[(4-nitrosophenyl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(4-nitrosophenyl)methylamino]acetonitrile?
The canonical SMILES for 2-[(4-nitrosophenyl)methylamino]acetonitrile is N#CCNCc1ccc(N=O)cc1.
What is the InChIKey of 2-[(4-nitrosophenyl)methylamino]acetonitrile?
The InChIKey is ZZTHENAFBAVXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-5-6-11-7-8-1-3-9(12-13)4-2-8/h1-4,11H,6-7H2.
What are the key properties of 2-[(4-nitrosophenyl)methylamino]acetonitrile?
2-[(4-nitrosophenyl)methylamino]acetonitrile has a molecular weight of 175.19 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrosophenyl)methylamino]acetonitrile is sourced from PubChem (CID 140533237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).