dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile

C19H17Cl2N3O — CID 91420117

IUPACdichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile
SMILESClCCl.Cn1cnc(C(O)c2ccccc2-c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H15N3O.CH2Cl2/c1-21-11-17(20-12-21)18(22)16-5-3-2-4-15(16)14-8-6-13(10-19)7-9-14;2-1-3/h2-9,11-12,18,22H,1H3;1H2
InChIKeyYKDOVEBMURAISI-UHFFFAOYSA-N
MW374.27 g/mol
LogP4.46
Rot. Bonds3

About dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile

dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile (PubChem CID 91420117) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Namedichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile
PubChem CID91420117
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Namedichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile
SMILESClCCl.Cn1cnc(C(O)c2ccccc2-c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H15N3O.CH2Cl2/c1-21-11-17(20-12-21)18(22)16-5-3-2-4-15(16)14-8-6-13(10-19)7-9-14;2-1-3/h2-9,11-12,18,22H,1H3;1H2
InChIKeyYKDOVEBMURAISI-UHFFFAOYSA-N
XLogP4.46
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile?
The IUPAC name of dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile (CID 91420117) is dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile is ClCCl.Cn1cnc(C(O)c2ccccc2-c2ccc(C#N)cc2)c1.
What is the InChIKey of dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile?
The InChIKey is YKDOVEBMURAISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O.CH2Cl2/c1-21-11-17(20-12-21)18(22)16-5-3-2-4-15(16)14-8-6-13(10-19)7-9-14;2-1-3/h2-9,11-12,18,22H,1H3;1H2.
What are the key properties of dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile?
dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile has a molecular weight of 374.27 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;4-[2-[hydroxy-(1-methylimidazol-4-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 91420117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).