(NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine

C12H16ClNO2 — CID 89147305

IUPAC(NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine
SMILESCOc1cc(C(C)C)c(/C(C)=N/O)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-7(2)9-6-12(16-4)11(13)5-10(9)8(3)14-15/h5-7,15H,1-4H3/b14-8+
InChIKeyZQONFYBPQSCLDV-RIYZIHGNSA-N
MW241.72 g/mol
LogP3.67
Rot. Bonds3

About (NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine

(NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine (PubChem CID 89147305) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine
PubChem CID89147305
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine
SMILESCOc1cc(C(C)C)c(/C(C)=N/O)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-7(2)9-6-12(16-4)11(13)5-10(9)8(3)14-15/h5-7,15H,1-4H3/b14-8+
InChIKeyZQONFYBPQSCLDV-RIYZIHGNSA-N
XLogP3.67
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine (CID 89147305) is (NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine is COc1cc(C(C)C)c(/C(C)=N/O)cc1Cl.
What is the InChIKey of (NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine?
The InChIKey is ZQONFYBPQSCLDV-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7(2)9-6-12(16-4)11(13)5-10(9)8(3)14-15/h5-7,15H,1-4H3/b14-8+.
What are the key properties of (NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine?
(NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine has a molecular weight of 241.72 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 89147305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).