N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride

C14H14Cl2N2O2 — CID 12532172

IUPACN-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCOc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C14H13ClN2O2.ClH/c1-19-13-6-5-11(15)9-12(13)16-14(18)10-17-7-3-2-4-8-17;/h2-9H,10H2,1H3;1H
InChIKeyHIGATOYGMYSFJC-UHFFFAOYSA-N
MW313.18 g/mol
LogP-0.72
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride

N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 12532172) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID12532172
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCOc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C14H13ClN2O2.ClH/c1-19-13-6-5-11(15)9-12(13)16-14(18)10-17-7-3-2-4-8-17;/h2-9H,10H2,1H3;1H
InChIKeyHIGATOYGMYSFJC-UHFFFAOYSA-N
XLogP-0.72
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride (CID 12532172) is N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride is COc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1.[Cl-].
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is HIGATOYGMYSFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2.ClH/c1-19-13-6-5-11(15)9-12(13)16-14(18)10-17-7-3-2-4-8-17;/h2-9H,10H2,1H3;1H.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 313.18 g/mol, XLogP of -0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 12532172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).