(NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine

C13H13N5O2 — CID 135533980

IUPAC(NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine
SMILESCc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\O)cc1
InChIInChI=1S/C13H13N5O2/c1-8-2-4-9(5-3-8)18-14-12-10(16-19)6-7-11(17-20)13(12)15-18/h2-5,19-20H,6-7H2,1H3/b16-10+,17-11+
InChIKeyINGYIBGIPWINEO-OTYYAQKOSA-N
MW271.28 g/mol
LogP1.73
Rot. Bonds1

About (NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine

(NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine (PubChem CID 135533980) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is (NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine
PubChem CID135533980
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name(NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine
SMILESCc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\O)cc1
InChIInChI=1S/C13H13N5O2/c1-8-2-4-9(5-3-8)18-14-12-10(16-19)6-7-11(17-20)13(12)15-18/h2-5,19-20H,6-7H2,1H3/b16-10+,17-11+
InChIKeyINGYIBGIPWINEO-OTYYAQKOSA-N
XLogP1.73
TPSA95.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine (CID 135533980) is (NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine is Cc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\O)cc1.
What is the InChIKey of (NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine?
The InChIKey is INGYIBGIPWINEO-OTYYAQKOSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-8-2-4-9(5-3-8)18-14-12-10(16-19)6-7-11(17-20)13(12)15-18/h2-5,19-20H,6-7H2,1H3/b16-10+,17-11+.
What are the key properties of (NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine?
(NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine has a molecular weight of 271.28 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(7E)-7-hydroxyimino-2-(4-methylphenyl)-5,6-dihydrobenzotriazol-4-ylidene]hydroxylamine is sourced from PubChem (CID 135533980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).