N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride

C14H14ClN3O3 — CID 11958760

IUPACN-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCc1ccc(NC(=O)C[n+]2ccccc2)cc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C14H13N3O3.ClH/c1-11-5-6-12(9-13(11)17(19)20)15-14(18)10-16-7-3-2-4-8-16;/h2-9H,10H2,1H3;1H
InChIKeyFDWSLTATYNXZMN-UHFFFAOYSA-N
MW307.74 g/mol
LogP-1.17
Rot. Bonds4

About N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride

N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 11958760) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID11958760
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCc1ccc(NC(=O)C[n+]2ccccc2)cc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C14H13N3O3.ClH/c1-11-5-6-12(9-13(11)17(19)20)15-14(18)10-16-7-3-2-4-8-16;/h2-9H,10H2,1H3;1H
InChIKeyFDWSLTATYNXZMN-UHFFFAOYSA-N
XLogP-1.17
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-5-nitrophenyl)pyridine-3-carboxamide
CID 771973
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 2083450
N'-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2890969
N'-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 3117747
N-(2-methyl-5-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
CID 16192730
1-[(2,5-Dimethyl-phenylcarbamoyl)-methyl]-pyridinium
CID 23724319
4-Methyl-1-(m-tolylcarbamoyl-methyl)-pyridinium
CID 24747032
3-Methyl-1-[(4-nitro-phenylcarbamoyl)-methyl]-pyridinium
CID 24747063
1-[(2-Trifluoromethyl-phenylcarbamoyl)-methyl]-pyridinium
CID 24747067
3-(4-nitrophenyl)-N-(3-pyridinylmethyl)acrylamide
CID 882421
3-Methyl-1-[1-(4-methyl-3-nitro-phenylcarbamoyl)-ethyl]-pyridinium
CID 11958726
N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 10042826

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride (CID 11958760) is N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride is Cc1ccc(NC(=O)C[n+]2ccccc2)cc1[N+](=O)[O-].[Cl-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is FDWSLTATYNXZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3.ClH/c1-11-5-6-12(9-13(11)17(19)20)15-14(18)10-16-7-3-2-4-8-16;/h2-9H,10H2,1H3;1H.
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 307.74 g/mol, XLogP of -1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 11958760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).