2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile

C11H10ClNO2 — CID 11390454

IUPAC2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile
SMILESC=CC(CO)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H10ClNO2/c1-2-9(7-14)15-10-4-3-8(6-13)11(12)5-10/h2-5,9,14H,1,7H2
InChIKeyGSRVMOZJCOKZDH-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.14
Rot. Bonds4

About 2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile

2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile (PubChem CID 11390454) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile
PubChem CID11390454
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile
SMILESC=CC(CO)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H10ClNO2/c1-2-9(7-14)15-10-4-3-8(6-13)11(12)5-10/h2-5,9,14H,1,7H2
InChIKeyGSRVMOZJCOKZDH-UHFFFAOYSA-N
XLogP2.14
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-ethenoxybenzonitrile
CID 130564228
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
4-(3-chloro-4-cyanophenoxy)pentanoic acid
CID 102723946
(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
CID 70599863
(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
(3-chloro-4-cyanophenoxy)boronic acid
CID 142717961
2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 102724664
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632
tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate
CID 102723925
2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
CID 106438469
2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile
CID 11492737

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile?
The IUPAC name of 2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile (CID 11390454) is 2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile is C=CC(CO)Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile?
The InChIKey is GSRVMOZJCOKZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-2-9(7-14)15-10-4-3-8(6-13)11(12)5-10/h2-5,9,14H,1,7H2.
What are the key properties of 2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile?
2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile has a molecular weight of 223.66 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile is sourced from PubChem (CID 11390454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).