(NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine

C13H21N3O — CID 135473392

IUPAC(NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine
SMILESCCCCc1n[nH]c2c1/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C13H21N3O/c1-4-5-6-9-12-10(15-14-9)7-13(2,3)8-11(12)16-17/h17H,4-8H2,1-3H3,(H,14,15)/b16-11+
InChIKeyOMPGTQXPIWPXDQ-LFIBNONCSA-N
MW235.33 g/mol
LogP2.90
Rot. Bonds3

About (NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine

(NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine (PubChem CID 135473392) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine
PubChem CID135473392
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine
SMILESCCCCc1n[nH]c2c1/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C13H21N3O/c1-4-5-6-9-12-10(15-14-9)7-13(2,3)8-11(12)16-17/h17H,4-8H2,1-3H3,(H,14,15)/b16-11+
InChIKeyOMPGTQXPIWPXDQ-LFIBNONCSA-N
XLogP2.90
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine (CID 135473392) is (NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine is CCCCc1n[nH]c2c1/C(=N/O)CC(C)(C)C2.
What is the InChIKey of (NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine?
The InChIKey is OMPGTQXPIWPXDQ-LFIBNONCSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-5-6-9-12-10(15-14-9)7-13(2,3)8-11(12)16-17/h17H,4-8H2,1-3H3,(H,14,15)/b16-11+.
What are the key properties of (NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine?
(NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine has a molecular weight of 235.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-ylidene)hydroxylamine is sourced from PubChem (CID 135473392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).