phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate

C13H11ClNO2+ — CID 19773632

IUPACphenyl 2-(3-chloropyridin-1-ium-1-yl)acetate
SMILESO=C(C[n+]1cccc(Cl)c1)Oc1ccccc1
InChIInChI=1S/C13H11ClNO2/c14-11-5-4-8-15(9-11)10-13(16)17-12-6-2-1-3-7-12/h1-9H,10H2/q+1
InChIKeyHGRLDWDBZLTDRL-UHFFFAOYSA-N
MW248.69 g/mol
LogP2.23
Rot. Bonds3

About phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate

phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate (PubChem CID 19773632) has the molecular formula C13H11ClNO2+ and a molecular weight of 248.69 g/mol. Its IUPAC name is phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Namephenyl 2-(3-chloropyridin-1-ium-1-yl)acetate
PubChem CID19773632
Molecular FormulaC13H11ClNO2+
Molecular Weight248.69 g/mol
Exact Mass248.05
IUPAC Namephenyl 2-(3-chloropyridin-1-ium-1-yl)acetate
SMILESO=C(C[n+]1cccc(Cl)c1)Oc1ccccc1
InChIInChI=1S/C13H11ClNO2/c14-11-5-4-8-15(9-11)10-13(16)17-12-6-2-1-3-7-12/h1-9H,10H2/q+1
InChIKeyHGRLDWDBZLTDRL-UHFFFAOYSA-N
XLogP2.23
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-pyridin-1-ium-1-ylacetate
CID 19773627
phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate
CID 101224751
2-oxo-2-phenoxyethanesulfonic acid
CID 23329753
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
(4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride
CID 161124786
phenyl 2-selanylacetate
CID 174249881
phenyl propanoate
CID 161258381
3-oxo-3-phenoxypropanoic acid
CID 3015801
diphenyl nonanedioate
CID 18428919
CID 161494205
CID 161494205
tris(3-oxo-3-phenoxypropyl)stannanylium chloride
CID 23330179
phenoxycarbonylboronic acid
CID 67066980

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate?
The IUPAC name of phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate (CID 19773632) is phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate.
What is the SMILES notation for phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate?
The canonical SMILES for phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate is O=C(C[n+]1cccc(Cl)c1)Oc1ccccc1.
What is the InChIKey of phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate?
The InChIKey is HGRLDWDBZLTDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClNO2/c14-11-5-4-8-15(9-11)10-13(16)17-12-6-2-1-3-7-12/h1-9H,10H2/q+1.
What are the key properties of phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate?
phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate has a molecular weight of 248.69 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 19773632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).