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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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).