N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide

C15H16N3O3+ — CID 139221977

IUPACN-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide
SMILESCc1c(NC(=O)c2ccccc2)cc([N+](=O)[O-])c(C)[n+]1C
InChIInChI=1S/C15H15N3O3/c1-10-13(9-14(18(20)21)11(2)17(10)3)16-15(19)12-7-5-4-6-8-12/h4-9H,1-3H3/p+1
InChIKeyPEVJCPWYVXUKBA-UHFFFAOYSA-O
MW286.31 g/mol
LogP2.29
Rot. Bonds3

About N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide

N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide (PubChem CID 139221977) has the molecular formula C15H16N3O3+ and a molecular weight of 286.31 g/mol. Its IUPAC name is N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide.

Molecular Properties

Compound NameN-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide
PubChem CID139221977
Molecular FormulaC15H16N3O3+
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC NameN-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide
SMILESCc1c(NC(=O)c2ccccc2)cc([N+](=O)[O-])c(C)[n+]1C
InChIInChI=1S/C15H15N3O3/c1-10-13(9-14(18(20)21)11(2)17(10)3)16-15(19)12-7-5-4-6-8-12/h4-9H,1-3H3/p+1
InChIKeyPEVJCPWYVXUKBA-UHFFFAOYSA-O
XLogP2.29
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.29
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-(2,3-dimethyl-4-nitrophenyl)benzamide
CID 156690206
N-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)benzamide
CID 139221982
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
N-(4-iodo-2-nitrophenyl)benzamide
CID 177460424
N-(5-chloro-2-methyl-4-nitrophenyl)-4-phenylbenzamide
CID 2910019
N-(2-benzoylphenyl)-4-methyl-3-nitrobenzamide
CID 99997717
N-(2-methyl-6-nitrophenyl)benzamide
CID 4188986
(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
CID 55630640
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
4-iodo-N-(2-nitrophenyl)benzamide
CID 2889506
N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 5262009
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620

Frequently Asked Questions

What is the IUPAC name of N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide?
The IUPAC name of N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide (CID 139221977) is N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide.
What is the SMILES notation for N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide?
The canonical SMILES for N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide is Cc1c(NC(=O)c2ccccc2)cc([N+](=O)[O-])c(C)[n+]1C.
What is the InChIKey of N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide?
The InChIKey is PEVJCPWYVXUKBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O3/c1-10-13(9-14(18(20)21)11(2)17(10)3)16-15(19)12-7-5-4-6-8-12/h4-9H,1-3H3/p+1.
What are the key properties of N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide?
N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide has a molecular weight of 286.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,6-trimethyl-5-nitropyridin-1-ium-3-yl)benzamide is sourced from PubChem (CID 139221977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).