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

C14H14ClN2O2+ — CID 3165628

IUPACN-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1
InChIInChI=1S/C14H13ClN2O2/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/p+1
InChIKeyDVFCDDKDRROKJV-UHFFFAOYSA-O
MW277.73 g/mol
LogP2.27
Rot. Bonds4

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

N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide (PubChem CID 3165628) has the molecular formula C14H14ClN2O2+ and a molecular weight of 277.73 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide
PubChem CID3165628
Molecular FormulaC14H14ClN2O2+
Molecular Weight277.73 g/mol
Exact Mass277.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1
InChIInChI=1S/C14H13ClN2O2/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/p+1
InChIKeyDVFCDDKDRROKJV-UHFFFAOYSA-O
XLogP2.27
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 52.27
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?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide (CID 3165628) is N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide is COc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is DVFCDDKDRROKJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13ClN2O2/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/p+1.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide?
N-(5-chloro-2-methoxyphenyl)-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 277.73 g/mol, XLogP of 2.27, 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 is sourced from PubChem (CID 3165628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).