4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile

C14H12ClN3O — CID 115481585

IUPAC4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1ccc(C#N)cc1)c1cc(Cl)cnc1N
InChIInChI=1S/C14H12ClN3O/c1-14(19,10-4-2-9(7-16)3-5-10)12-6-11(15)8-18-13(12)17/h2-6,8,19H,1H3,(H2,17,18)
InChIKeyQBVPHGMAVQDMNS-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.44
Rot. Bonds2

About 4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile

4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile (PubChem CID 115481585) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile
PubChem CID115481585
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1ccc(C#N)cc1)c1cc(Cl)cnc1N
InChIInChI=1S/C14H12ClN3O/c1-14(19,10-4-2-9(7-16)3-5-10)12-6-11(15)8-18-13(12)17/h2-6,8,19H,1H3,(H2,17,18)
InChIKeyQBVPHGMAVQDMNS-UHFFFAOYSA-N
XLogP2.44
TPSA82.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481703
2-(2-amino-5-chloro-3-pyridinyl)heptan-2-ol
CID 80558572
4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile
CID 18925368
4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 103047735
4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481532
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
CID 79727723
4-[1-(2-cyclobutylphenyl)-1-hydroxyethyl]benzonitrile
CID 114601553
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile
CID 114637601
4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 86578057
4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile
CID 113318948

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile (CID 115481585) is 4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile is CC(O)(c1ccc(C#N)cc1)c1cc(Cl)cnc1N.
What is the InChIKey of 4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile?
The InChIKey is QBVPHGMAVQDMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-14(19,10-4-2-9(7-16)3-5-10)12-6-11(15)8-18-13(12)17/h2-6,8,19H,1H3,(H2,17,18).
What are the key properties of 4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile?
4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile has a molecular weight of 273.72 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 115481585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).