4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile

C14H11ClN2O2 — CID 175531855

IUPAC4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(C(O)c2cccc(Cl)n2)c(CO)c1
InChIInChI=1S/C14H11ClN2O2/c15-13-3-1-2-12(17-13)14(19)11-5-4-9(7-16)6-10(11)8-18/h1-6,14,18-19H,8H2
InChIKeyLYRLPFNCZUTVDC-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.18
Rot. Bonds3

About 4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile

4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile (PubChem CID 175531855) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile
PubChem CID175531855
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(C(O)c2cccc(Cl)n2)c(CO)c1
InChIInChI=1S/C14H11ClN2O2/c15-13-3-1-2-12(17-13)14(19)11-5-4-9(7-16)6-10(11)8-18/h1-6,14,18-19H,8H2
InChIKeyLYRLPFNCZUTVDC-UHFFFAOYSA-N
XLogP2.18
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-formylbenzonitrile
CID 175531856
4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-(2-hydroxyethyl)benzonitrile
CID 175531896
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
3-[(R)-hydroxy(naphthalen-1-yl)methyl]benzonitrile
CID 102032186
(5-chloro-1-methylpyrazol-4-yl)-(6-chloro-2-pyridinyl)methanol
CID 178030710
6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile
CID 175531921
4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene
CID 143923918
2-amino-1-(6-chloro-2-pyridinyl)ethanol
CID 14578852
3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956
4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile
CID 155090463
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
CID 134611185
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile (CID 175531855) is 4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile is N#Cc1ccc(C(O)c2cccc(Cl)n2)c(CO)c1.
What is the InChIKey of 4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile?
The InChIKey is LYRLPFNCZUTVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c15-13-3-1-2-12(17-13)14(19)11-5-4-9(7-16)6-10(11)8-18/h1-6,14,18-19H,8H2.
What are the key properties of 4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile?
4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile has a molecular weight of 274.71 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 175531855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).