(NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine

C12H12N4O2 — CID 135455182

IUPAC(NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine
SMILES[O-][n+]1c2c(nn1-c1ccccc1)/C(=N/O)CCC2
InChIInChI=1S/C12H12N4O2/c17-14-10-7-4-8-11-12(10)13-15(16(11)18)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2/b14-10+
InChIKeyZYNLIBFRCCLRLW-GXDHUFHOSA-N
MW244.25 g/mol
LogP1.02
Rot. Bonds1

About (NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine

(NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine (PubChem CID 135455182) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is (NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine
PubChem CID135455182
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name(NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine
SMILES[O-][n+]1c2c(nn1-c1ccccc1)/C(=N/O)CCC2
InChIInChI=1S/C12H12N4O2/c17-14-10-7-4-8-11-12(10)13-15(16(11)18)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2/b14-10+
InChIKeyZYNLIBFRCCLRLW-GXDHUFHOSA-N
XLogP1.02
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine (CID 135455182) is (NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine is [O-][n+]1c2c(nn1-c1ccccc1)/C(=N/O)CCC2.
What is the InChIKey of (NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine?
The InChIKey is ZYNLIBFRCCLRLW-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H12N4O2/c17-14-10-7-4-8-11-12(10)13-15(16(11)18)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2/b14-10+.
What are the key properties of (NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine?
(NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine has a molecular weight of 244.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-ylidene)hydroxylamine is sourced from PubChem (CID 135455182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).