(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine

C16H13NO2 — CID 15181398

IUPAC(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
SMILESCOc1ccc(C#Cc2cccc(/C=N/O)c2)cc1
InChIInChI=1S/C16H13NO2/c1-19-16-9-7-13(8-10-16)5-6-14-3-2-4-15(11-14)12-17-18/h2-4,7-12,18H,1H3/b17-12+
InChIKeyAKQPLIVJVMHZSK-SFQUDFHCSA-N
MW251.28 g/mol
LogP2.90
Rot. Bonds2

About (NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine

(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine (PubChem CID 15181398) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
PubChem CID15181398
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
SMILESCOc1ccc(C#Cc2cccc(/C=N/O)c2)cc1
InChIInChI=1S/C16H13NO2/c1-19-16-9-7-13(8-10-16)5-6-14-3-2-4-15(11-14)12-17-18/h2-4,7-12,18H,1H3/b17-12+
InChIKeyAKQPLIVJVMHZSK-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

N-[[3-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
CID 72747163
(NE)-N-[[3-(2-naphthalen-2-ylethynyl)phenyl]methylidene]hydroxylamine
CID 15181387
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
(NZ)-N-[[3-(4-methoxyphenoxy)phenyl]methylidene]hydroxylamine
CID 59496691
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
(NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
CID 138968112
methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469560
1-(3-chlorophenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]methanimine
CID 18915692
(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967448
4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
CID 170474896
ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170471344
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine (CID 15181398) is (NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine is COc1ccc(C#Cc2cccc(/C=N/O)c2)cc1.
What is the InChIKey of (NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
The InChIKey is AKQPLIVJVMHZSK-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-16-9-7-13(8-10-16)5-6-14-3-2-4-15(11-14)12-17-18/h2-4,7-12,18H,1H3/b17-12+.
What are the key properties of (NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]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-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 15181398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).