(NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine

C13H14N4O — CID 135514048

IUPAC(NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine
SMILESCc1ccc(-n2nc3c(n2)/C(=N/O)CCC3)cc1
InChIInChI=1S/C13H14N4O/c1-9-5-7-10(8-6-9)17-14-11-3-2-4-12(16-18)13(11)15-17/h5-8,18H,2-4H2,1H3/b16-12+
InChIKeyCNLIQRBIZCQOLA-FOWTUZBSSA-N
MW242.28 g/mol
LogP2.09
Rot. Bonds1

About (NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine

(NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine (PubChem CID 135514048) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is (NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine
PubChem CID135514048
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name(NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine
SMILESCc1ccc(-n2nc3c(n2)/C(=N/O)CCC3)cc1
InChIInChI=1S/C13H14N4O/c1-9-5-7-10(8-6-9)17-14-11-3-2-4-12(16-18)13(11)15-17/h5-8,18H,2-4H2,1H3/b16-12+
InChIKeyCNLIQRBIZCQOLA-FOWTUZBSSA-N
XLogP2.09
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine (CID 135514048) is (NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine is Cc1ccc(-n2nc3c(n2)/C(=N/O)CCC3)cc1.
What is the InChIKey of (NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine?
The InChIKey is CNLIQRBIZCQOLA-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-5-7-10(8-6-9)17-14-11-3-2-4-12(16-18)13(11)15-17/h5-8,18H,2-4H2,1H3/b16-12+.
What are the key properties of (NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine?
(NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine has a molecular weight of 242.28 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(4-methylphenyl)-6,7-dihydro-5H-benzotriazol-4-ylidene]hydroxylamine is sourced from PubChem (CID 135514048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).