4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile

C10H6ClNO — CID 169485014

IUPAC4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile
SMILESN#Cc1ccc(Cl)c(C#CCO)c1
InChIInChI=1S/C10H6ClNO/c11-10-4-3-8(7-12)6-9(10)2-1-5-13/h3-4,6,13H,5H2
InChIKeyYPSVIIYRWTVKMG-UHFFFAOYSA-N
MW191.62 g/mol
LogP1.56
Rot. Bonds

About 4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile

4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile (PubChem CID 169485014) has the molecular formula C10H6ClNO and a molecular weight of 191.62 g/mol. Its IUPAC name is 4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile
PubChem CID169485014
Molecular FormulaC10H6ClNO
Molecular Weight191.62 g/mol
Exact Mass191.01
IUPAC Name4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile
SMILESN#Cc1ccc(Cl)c(C#CCO)c1
InChIInChI=1S/C10H6ClNO/c11-10-4-3-8(7-12)6-9(10)2-1-5-13/h3-4,6,13H,5H2
InChIKeyYPSVIIYRWTVKMG-UHFFFAOYSA-N
XLogP1.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 102669452
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
CID 143783959
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 59407755
4-chloro-3-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 169484924
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane
CID 143783958
2-chloro-6-(3-hydroxyprop-1-ynyl)phenol
CID 89093985
4-chloro-3-iodobenzonitrile
CID 16659396
2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
CID 169485052
N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide
CID 90548803
3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60800589
3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol
CID 169485013

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile?
The IUPAC name of 4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile (CID 169485014) is 4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile?
The canonical SMILES for 4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile is N#Cc1ccc(Cl)c(C#CCO)c1.
What is the InChIKey of 4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile?
The InChIKey is YPSVIIYRWTVKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO/c11-10-4-3-8(7-12)6-9(10)2-1-5-13/h3-4,6,13H,5H2.
What are the key properties of 4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile?
4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile has a molecular weight of 191.62 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile is sourced from PubChem (CID 169485014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).