2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium

C15H15ClNO+ — CID 150047409

IUPAC2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium
SMILESClc1c(OCc2ccccc2)ccc[n+]1C1CC1
InChIInChI=1S/C15H15ClNO/c16-15-14(7-4-10-17(15)13-8-9-13)18-11-12-5-2-1-3-6-12/h1-7,10,13H,8-9,11H2/q+1
InChIKeyDKOKBRWUKRITJK-UHFFFAOYSA-N
MW260.74 g/mol
LogP3.54
Rot. Bonds4

About 2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium

2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium (PubChem CID 150047409) has the molecular formula C15H15ClNO+ and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium.

Molecular Properties

Compound Name2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium
PubChem CID150047409
Molecular FormulaC15H15ClNO+
Molecular Weight260.74 g/mol
Exact Mass260.08
IUPAC Name2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium
SMILESClc1c(OCc2ccccc2)ccc[n+]1C1CC1
InChIInChI=1S/C15H15ClNO/c16-15-14(7-4-10-17(15)13-8-9-13)18-11-12-5-2-1-3-6-12/h1-7,10,13H,8-9,11H2/q+1
InChIKeyDKOKBRWUKRITJK-UHFFFAOYSA-N
XLogP3.54
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 58086731
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CID 91656120
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CID 171233917
(S)-cyclopentyl-(2-phenylmethoxyphenyl)methanamine
CID 171233921
1-(1-cyclopropylethenyl)-2-phenylmethoxybenzene
CID 175668306
2-(2-phenylmethoxyphenyl)azetidine
CID 130043680
4-chloro-3-iodo-5-phenylmethoxypyridine
CID 23642584
2-cyclopropyl-3-phenylmethoxyaniline
CID 171391047
1-oxido-3-phenylmethoxypyridazin-1-ium
CID 121216960
2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene
CID 101487258
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
trans-(1R,2S)-2-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 18653088

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium?
The IUPAC name of 2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium (CID 150047409) is 2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium.
What is the SMILES notation for 2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium?
The canonical SMILES for 2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium is Clc1c(OCc2ccccc2)ccc[n+]1C1CC1.
What is the InChIKey of 2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium?
The InChIKey is DKOKBRWUKRITJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClNO/c16-15-14(7-4-10-17(15)13-8-9-13)18-11-12-5-2-1-3-6-12/h1-7,10,13H,8-9,11H2/q+1.
What are the key properties of 2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium?
2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium has a molecular weight of 260.74 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-cyclopropyl-3-phenylmethoxypyridin-1-ium is sourced from PubChem (CID 150047409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).