N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide

C16H18BrN3O3 — CID 11958726

IUPACN-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide
SMILESCc1ccc[n+](C(C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1.[Br-]
InChIInChI=1S/C16H17N3O3.BrH/c1-11-5-4-8-18(10-11)13(3)16(20)17-14-7-6-12(2)15(9-14)19(21)22;/h4-10,13H,1-3H3;1H
InChIKeyLQNXBLYQKNQSJZ-UHFFFAOYSA-N
MW380.24 g/mol
LogP-0.30
Rot. Bonds4

About N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide

N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide (PubChem CID 11958726) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide
PubChem CID11958726
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide
SMILESCc1ccc[n+](C(C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1.[Br-]
InChIInChI=1S/C16H17N3O3.BrH/c1-11-5-4-8-18(10-11)13(3)16(20)17-14-7-6-12(2)15(9-14)19(21)22;/h4-10,13H,1-3H3;1H
InChIKeyLQNXBLYQKNQSJZ-UHFFFAOYSA-N
XLogP-0.30
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 5-0.30
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-(2-methyl-5-nitrophenyl)-2-pyridin-1-ium-1-ylacetamide chloride
CID 16192730
3-Methyl-1-[(4-nitro-phenylcarbamoyl)-methyl]-pyridinium
CID 24747063
3-(4-nitrophenyl)-N-(3-pyridinylmethyl)acrylamide
CID 882421
N-(2,6-dimethylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 10042826
2-(4-nitrophenyl)-N-pyridin-3-ylacetamide
CID 814729
2-(4-Butyrylamino-2-nitrobenzyl)pyridine
CID 3047323
3-(4-Nitro-phenyl)-N-pyridin-3-yl-acrylamide
CID 834793
3-(2-nitrophenyl)-N-3-pyridinylacrylamide
CID 890257
3-{4-nitrophenyl}-N-(2-pyridinylmethyl)acrylamide
CID 1238114

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide (CID 11958726) is N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide is Cc1ccc[n+](C(C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1.[Br-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide?
The InChIKey is LQNXBLYQKNQSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3.BrH/c1-11-5-4-8-18(10-11)13(3)16(20)17-14-7-6-12(2)15(9-14)19(21)22;/h4-10,13H,1-3H3;1H.
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide?
N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide bromide has a molecular weight of 380.24 g/mol, XLogP of -0.30, 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-(3-methylpyridin-1-ium-1-yl)propanamide bromide is sourced from PubChem (CID 11958726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).