2-ethynyl-5-methoxybenzonitrile

C10H7NO — CID 166529929

IUPAC2-ethynyl-5-methoxybenzonitrile
SMILESC#Cc1ccc(OC)cc1C#N
InChIInChI=1S/C10H7NO/c1-3-8-4-5-10(12-2)6-9(8)7-11/h1,4-6H,2H3
InChIKeySKMZESGTSAVOJQ-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.55
Rot. Bonds1

About 2-ethynyl-5-methoxybenzonitrile

2-ethynyl-5-methoxybenzonitrile (PubChem CID 166529929) has the molecular formula C10H7NO and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-ethynyl-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-ethynyl-5-methoxybenzonitrile
PubChem CID166529929
Molecular FormulaC10H7NO
Molecular Weight157.17 g/mol
Exact Mass157.05
IUPAC Name2-ethynyl-5-methoxybenzonitrile
SMILESC#Cc1ccc(OC)cc1C#N
InChIInChI=1S/C10H7NO/c1-3-8-4-5-10(12-2)6-9(8)7-11/h1,4-6H,2H3
InChIKeySKMZESGTSAVOJQ-UHFFFAOYSA-N
XLogP1.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 157150366
CID 157150366
5-methoxy-2-(2-oxopropoxy)benzonitrile
CID 2917169
5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile
CID 54315342
(2-ethynyl-5-methoxyphenyl)methanamine
CID 130535133
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
CID 157139484
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558
1-ethynyl-4-methoxy-2-phenylbenzene
CID 101442294
4-methoxy-2-[(E)-2-methoxyethenyl]benzonitrile
CID 101247472
2-(cyanomethylamino)-5-methoxybenzonitrile
CID 86711312
2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene
CID 134594148

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-methoxybenzonitrile?
The IUPAC name of 2-ethynyl-5-methoxybenzonitrile (CID 166529929) is 2-ethynyl-5-methoxybenzonitrile.
What is the SMILES notation for 2-ethynyl-5-methoxybenzonitrile?
The canonical SMILES for 2-ethynyl-5-methoxybenzonitrile is C#Cc1ccc(OC)cc1C#N.
What is the InChIKey of 2-ethynyl-5-methoxybenzonitrile?
The InChIKey is SKMZESGTSAVOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO/c1-3-8-4-5-10(12-2)6-9(8)7-11/h1,4-6H,2H3.
What are the key properties of 2-ethynyl-5-methoxybenzonitrile?
2-ethynyl-5-methoxybenzonitrile has a molecular weight of 157.17 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-methoxybenzonitrile is sourced from PubChem (CID 166529929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).