N-(2H-benzotriazol-4-yl)nitrous amide

C6H5N5O — CID 66968771

IUPACN-(2H-benzotriazol-4-yl)nitrous amide
SMILESO=NNc1cccc2n[nH]nc12
InChIInChI=1S/C6H5N5O/c12-11-8-5-3-1-2-4-6(5)9-10-7-4/h1-3H,(H,8,12)(H,7,9,10)
InChIKeyYVHHLQOQUACCQJ-UHFFFAOYSA-N
MW163.14 g/mol
LogP1.05
Rot. Bonds2

About N-(2H-benzotriazol-4-yl)nitrous amide

N-(2H-benzotriazol-4-yl)nitrous amide (PubChem CID 66968771) has the molecular formula C6H5N5O and a molecular weight of 163.14 g/mol. Its IUPAC name is N-(2H-benzotriazol-4-yl)nitrous amide.

Molecular Properties

Compound NameN-(2H-benzotriazol-4-yl)nitrous amide
PubChem CID66968771
Molecular FormulaC6H5N5O
Molecular Weight163.14 g/mol
Exact Mass163.05
IUPAC NameN-(2H-benzotriazol-4-yl)nitrous amide
SMILESO=NNc1cccc2n[nH]nc12
InChIInChI=1S/C6H5N5O/c12-11-8-5-3-1-2-4-6(5)9-10-7-4/h1-3H,(H,8,12)(H,7,9,10)
InChIKeyYVHHLQOQUACCQJ-UHFFFAOYSA-N
XLogP1.05
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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 N-(2H-benzotriazol-4-yl)nitrous amide?
The IUPAC name of N-(2H-benzotriazol-4-yl)nitrous amide (CID 66968771) is N-(2H-benzotriazol-4-yl)nitrous amide.
What is the SMILES notation for N-(2H-benzotriazol-4-yl)nitrous amide?
The canonical SMILES for N-(2H-benzotriazol-4-yl)nitrous amide is O=NNc1cccc2n[nH]nc12.
What is the InChIKey of N-(2H-benzotriazol-4-yl)nitrous amide?
The InChIKey is YVHHLQOQUACCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O/c12-11-8-5-3-1-2-4-6(5)9-10-7-4/h1-3H,(H,8,12)(H,7,9,10).
What are the key properties of N-(2H-benzotriazol-4-yl)nitrous amide?
N-(2H-benzotriazol-4-yl)nitrous amide has a molecular weight of 163.14 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-4-yl)nitrous amide is sourced from PubChem (CID 66968771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).