(NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine

C16H13NO2 — CID 138968112

IUPAC(NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
SMILESCOc1ccc(C#Cc2ccccc2)c(/C=N/O)c1
InChIInChI=1S/C16H13NO2/c1-19-16-10-9-14(15(11-16)12-17-18)8-7-13-5-3-2-4-6-13/h2-6,9-12,18H,1H3/b17-12+
InChIKeyCZLISIBMAPWUQE-SFQUDFHCSA-N
MW251.28 g/mol
LogP2.90
Rot. Bonds2

About (NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine

(NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine (PubChem CID 138968112) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
PubChem CID138968112
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
SMILESCOc1ccc(C#Cc2ccccc2)c(/C=N/O)c1
InChIInChI=1S/C16H13NO2/c1-19-16-10-9-14(15(11-16)12-17-18)8-7-13-5-3-2-4-6-13/h2-6,9-12,18H,1H3/b17-12+
InChIKeyCZLISIBMAPWUQE-SFQUDFHCSA-N
XLogP2.90
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.90
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967448
(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 15181398
N-[(2,5-dimethoxyphenyl)methylidene]hydroxylamine
CID 2755791
1-[5-methoxy-2-(2-phenylethynyl)phenyl]-3-methylbut-2-en-1-ol
CID 172557181
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
N-[[3-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
CID 72747163
N-[[4-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22684938
1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene
CID 135073387
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
CID 102133146
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine (CID 138968112) is (NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine is COc1ccc(C#Cc2ccccc2)c(/C=N/O)c1.
What is the InChIKey of (NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine?
The InChIKey is CZLISIBMAPWUQE-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-16-10-9-14(15(11-16)12-17-18)8-7-13-5-3-2-4-6-13/h2-6,9-12,18H,1H3/b17-12+.
What are the key properties of (NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine?
(NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine has a molecular weight of 251.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 138968112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).