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

C16H18N3O3+ — CID 3128678

IUPACN-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide
SMILESCc1ccc[n+](C(C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17N3O3/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/p+1
InChIKeyCREFLBNPVMTLHX-UHFFFAOYSA-O
MW300.34 g/mol
LogP2.70
Rot. Bonds4

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

N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide (PubChem CID 3128678) has the molecular formula C16H18N3O3+ and a molecular weight of 300.34 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide
PubChem CID3128678
Molecular FormulaC16H18N3O3+
Molecular Weight300.34 g/mol
Exact Mass300.13
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide
SMILESCc1ccc[n+](C(C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17N3O3/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/p+1
InChIKeyCREFLBNPVMTLHX-UHFFFAOYSA-O
XLogP2.70
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide (CID 3128678) is N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide is Cc1ccc[n+](C(C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide?
The InChIKey is CREFLBNPVMTLHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O3/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/p+1.
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide?
N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide has a molecular weight of 300.34 g/mol, XLogP of 2.70, 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 is sourced from PubChem (CID 3128678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).