3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile

C11H9NO2 — CID 106950928

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C#CCO
InChIInChI=1S/C11H9NO2/c1-14-11-5-4-9(8-12)7-10(11)3-2-6-13/h4-5,7,13H,6H2,1H3
InChIKeyPEWSJVGWGBTRAR-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.91
Rot. Bonds1

About 3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile

3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile (PubChem CID 106950928) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
PubChem CID106950928
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C#CCO
InChIInChI=1S/C11H9NO2/c1-14-11-5-4-9(8-12)7-10(11)3-2-6-13/h4-5,7,13H,6H2,1H3
InChIKeyPEWSJVGWGBTRAR-UHFFFAOYSA-N
XLogP0.91
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile
CID 169485014
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
CID 114231350
3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 54974372
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile (CID 106950928) is 3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile?
The InChIKey is PEWSJVGWGBTRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-14-11-5-4-9(8-12)7-10(11)3-2-6-13/h4-5,7,13H,6H2,1H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile?
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile has a molecular weight of 187.20 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile is sourced from PubChem (CID 106950928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).