(NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine

C16H18N2O2 — CID 6384547

IUPAC(NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine
SMILESCC1(C)C/C(=N\O)c2c(noc2Cc2ccccc2)C1
InChIInChI=1S/C16H18N2O2/c1-16(2)9-12(17-19)15-13(10-16)18-20-14(15)8-11-6-4-3-5-7-11/h3-7,19H,8-10H2,1-2H3/b17-12+
InChIKeyDZXWLCCAFOXZLC-SFQUDFHCSA-N
MW270.33 g/mol
LogP3.42
Rot. Bonds2

About (NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine

(NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine (PubChem CID 6384547) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine
PubChem CID6384547
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine
SMILESCC1(C)C/C(=N\O)c2c(noc2Cc2ccccc2)C1
InChIInChI=1S/C16H18N2O2/c1-16(2)9-12(17-19)15-13(10-16)18-20-14(15)8-11-6-4-3-5-7-11/h3-7,19H,8-10H2,1-2H3/b17-12+
InChIKeyDZXWLCCAFOXZLC-SFQUDFHCSA-N
XLogP3.42
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.42
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-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine (CID 6384547) is (NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine is CC1(C)C/C(=N\O)c2c(noc2Cc2ccccc2)C1.
What is the InChIKey of (NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine?
The InChIKey is DZXWLCCAFOXZLC-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-16(2)9-12(17-19)15-13(10-16)18-20-14(15)8-11-6-4-3-5-7-11/h3-7,19H,8-10H2,1-2H3/b17-12+.
What are the key properties of (NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine?
(NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine has a molecular weight of 270.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-benzyl-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-ylidene)hydroxylamine is sourced from PubChem (CID 6384547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).