3-chloro-4-(1-hydroxycyclopropyl)benzonitrile

C10H8ClNO — CID 84772995

IUPAC3-chloro-4-(1-hydroxycyclopropyl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC2)c(Cl)c1
InChIInChI=1S/C10H8ClNO/c11-9-5-7(6-12)1-2-8(9)10(13)3-4-10/h1-2,5,13H,3-4H2
InChIKeySXTYSVYNRIJYJC-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.19
Rot. Bonds1

About 3-chloro-4-(1-hydroxycyclopropyl)benzonitrile

3-chloro-4-(1-hydroxycyclopropyl)benzonitrile (PubChem CID 84772995) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 3-chloro-4-(1-hydroxycyclopropyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1-hydroxycyclopropyl)benzonitrile
PubChem CID84772995
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name3-chloro-4-(1-hydroxycyclopropyl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC2)c(Cl)c1
InChIInChI=1S/C10H8ClNO/c11-9-5-7(6-12)1-2-8(9)10(13)3-4-10/h1-2,5,13H,3-4H2
InChIKeySXTYSVYNRIJYJC-UHFFFAOYSA-N
XLogP2.19
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-hydroxycyclopropyl)benzonitrile?
The IUPAC name of 3-chloro-4-(1-hydroxycyclopropyl)benzonitrile (CID 84772995) is 3-chloro-4-(1-hydroxycyclopropyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1-hydroxycyclopropyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(1-hydroxycyclopropyl)benzonitrile is N#Cc1ccc(C2(O)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1-hydroxycyclopropyl)benzonitrile?
The InChIKey is SXTYSVYNRIJYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c11-9-5-7(6-12)1-2-8(9)10(13)3-4-10/h1-2,5,13H,3-4H2.
What are the key properties of 3-chloro-4-(1-hydroxycyclopropyl)benzonitrile?
3-chloro-4-(1-hydroxycyclopropyl)benzonitrile has a molecular weight of 193.63 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-hydroxycyclopropyl)benzonitrile is sourced from PubChem (CID 84772995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).