4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile

C11H8N2O — CID 170474896

IUPAC4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1cccc(C=NO)c1
InChIInChI=1S/C11H8N2O/c12-7-2-1-4-10-5-3-6-11(8-10)9-13-14/h3,5-6,8-9,14H,2H2
InChIKeyCPBSOTPGFNGHHT-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.76
Rot. Bonds1

About 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile

4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile (PubChem CID 170474896) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
PubChem CID170474896
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1cccc(C=NO)c1
InChIInChI=1S/C11H8N2O/c12-7-2-1-4-10-5-3-6-11(8-10)9-13-14/h3,5-6,8-9,14H,2H2
InChIKeyCPBSOTPGFNGHHT-UHFFFAOYSA-N
XLogP1.76
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.76
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
methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469560
ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170471344
(NE)-N-[[3-(2-naphthalen-2-ylethynyl)phenyl]methylidene]hydroxylamine
CID 15181387
(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 15181398
4-[3-(bromomethyl)phenyl]but-3-ynenitrile
CID 170475847
3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
CID 170474802
4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475123
3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid
CID 170475346
4-(3-methylsulfonylphenyl)but-3-ynenitrile
CID 170475041
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
N-[[3-(dimethylamino)phenyl]methylidene]hydroxylamine
CID 71440987

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile?
The IUPAC name of 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile (CID 170474896) is 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile is N#CCC#Cc1cccc(C=NO)c1.
What is the InChIKey of 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile?
The InChIKey is CPBSOTPGFNGHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c12-7-2-1-4-10-5-3-6-11(8-10)9-13-14/h3,5-6,8-9,14H,2H2.
What are the key properties of 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile?
4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile has a molecular weight of 184.20 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile is sourced from PubChem (CID 170474896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).