4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile

C11H10ClNO — CID 10846012

IUPAC4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile
SMILESCC(O)/C=C(\Cl)c1ccc(C#N)cc1
InChIInChI=1S/C11H10ClNO/c1-8(14)6-11(12)10-4-2-9(7-13)3-5-10/h2-6,8,14H,1H3/b11-6-
InChIKeyKRVSEDGEUDTAAY-WDZFZDKYSA-N
MW207.66 g/mol
LogP2.52
Rot. Bonds2

About 4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile

4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile (PubChem CID 10846012) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile
PubChem CID10846012
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile
SMILESCC(O)/C=C(\Cl)c1ccc(C#N)cc1
InChIInChI=1S/C11H10ClNO/c1-8(14)6-11(12)10-4-2-9(7-13)3-5-10/h2-6,8,14H,1H3/b11-6-
InChIKeyKRVSEDGEUDTAAY-WDZFZDKYSA-N
XLogP2.52
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile?
The IUPAC name of 4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile (CID 10846012) is 4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile?
The canonical SMILES for 4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile is CC(O)/C=C(\Cl)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile?
The InChIKey is KRVSEDGEUDTAAY-WDZFZDKYSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-8(14)6-11(12)10-4-2-9(7-13)3-5-10/h2-6,8,14H,1H3/b11-6-.
What are the key properties of 4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile?
4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile has a molecular weight of 207.66 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile is sourced from PubChem (CID 10846012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).