(NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine

C16H19N3O — CID 6341326

IUPAC(NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C16H19N3O/c1-11-15-13(18-20)9-16(2,3)10-14(15)19(17-11)12-7-5-4-6-8-12/h4-8,20H,9-10H2,1-3H3/b18-13+
InChIKeyURGXVVUPNVVXMR-QGOAFFKASA-N
MW269.35 g/mol
LogP3.33
Rot. Bonds1

About (NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine

(NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine (PubChem CID 6341326) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine
PubChem CID6341326
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C16H19N3O/c1-11-15-13(18-20)9-16(2,3)10-14(15)19(17-11)12-7-5-4-6-8-12/h4-8,20H,9-10H2,1-3H3/b18-13+
InChIKeyURGXVVUPNVVXMR-QGOAFFKASA-N
XLogP3.33
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine (CID 6341326) is (NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine is Cc1nn(-c2ccccc2)c2c1/C(=N/O)CC(C)(C)C2.
What is the InChIKey of (NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine?
The InChIKey is URGXVVUPNVVXMR-QGOAFFKASA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-15-13(18-20)9-16(2,3)10-14(15)19(17-11)12-7-5-4-6-8-12/h4-8,20H,9-10H2,1-3H3/b18-13+.
What are the key properties of (NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine?
(NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine has a molecular weight of 269.35 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)hydroxylamine is sourced from PubChem (CID 6341326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).