4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride

C13H13Cl2NO — CID 70353014

IUPAC4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride
SMILESCc1[nH+]ccc(Cl)c1OCc1ccccc1.[Cl-]
InChIInChI=1S/C13H12ClNO.ClH/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H
InChIKeyNCJMTTPMFFMAAV-UHFFFAOYSA-N
MW270.16 g/mol
LogP0.05
Rot. Bonds3

About 4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride

4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride (PubChem CID 70353014) has the molecular formula C13H13Cl2NO and a molecular weight of 270.16 g/mol. Its IUPAC name is 4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride.

Molecular Properties

Compound Name4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride
PubChem CID70353014
Molecular FormulaC13H13Cl2NO
Molecular Weight270.16 g/mol
Exact Mass269.04
IUPAC Name4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride
SMILESCc1[nH+]ccc(Cl)c1OCc1ccccc1.[Cl-]
InChIInChI=1S/C13H12ClNO.ClH/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H
InChIKeyNCJMTTPMFFMAAV-UHFFFAOYSA-N
XLogP0.05
TPSA23.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-3-methyl-2-phenylmethoxybenzene
CID 71366901
1-chloro-5-fluoro-3-methyl-2-phenylmethoxybenzene
CID 164895451
O-[(3-chloro-5-methyl-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117445197
3-chloro-N-methyl-2-phenylmethoxyaniline
CID 144838514
2-(3,5-dichloro-4-phenylmethoxyphenyl)-N-methylethanamine
CID 82550820
(3,5-dichloro-4-phenylmethoxyphenyl)boronic acid
CID 4197353
3-(3-chloro-5-methyl-4-phenylmethoxyphenyl)propan-1-ol
CID 117469838
1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine
CID 117471245
1-(3,5-dichloro-2-phenylmethoxyphenyl)-N-methylmethanimine oxide
CID 20850887
1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)cyclopropan-1-ol
CID 117466511
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylaniline
CID 126128677
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride?
The IUPAC name of 4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride (CID 70353014) is 4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride.
What is the SMILES notation for 4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride?
The canonical SMILES for 4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride is Cc1[nH+]ccc(Cl)c1OCc1ccccc1.[Cl-].
What is the InChIKey of 4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride?
The InChIKey is NCJMTTPMFFMAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO.ClH/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H.
What are the key properties of 4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride?
4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride has a molecular weight of 270.16 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride is sourced from PubChem (CID 70353014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).