1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

C16H17N4O4+ — CID 8831500

IUPAC1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCc1cc(NC(=O)C[n+]2cccc(C(N)=O)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H16N4O4/c1-10-6-13(14(20(23)24)7-11(10)2)18-15(21)9-19-5-3-4-12(8-19)16(17)22/h3-8H,9H2,1-2H3,(H2-,17,18,21,22)/p+1
InChIKeyJMTNZHNSILVEFM-UHFFFAOYSA-O
MW329.34 g/mol
LogP1.24
Rot. Bonds5

About 1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 8831500) has the molecular formula C16H17N4O4+ and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID8831500
Molecular FormulaC16H17N4O4+
Molecular Weight329.34 g/mol
Exact Mass329.12
IUPAC Name1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCc1cc(NC(=O)C[n+]2cccc(C(N)=O)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H16N4O4/c1-10-6-13(14(20(23)24)7-11(10)2)18-15(21)9-19-5-3-4-12(8-19)16(17)22/h3-8H,9H2,1-2H3,(H2-,17,18,21,22)/p+1
InChIKeyJMTNZHNSILVEFM-UHFFFAOYSA-O
XLogP1.24
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8863350
1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854105
dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8854240
4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 7064540
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 7842607
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
N-(4-methoxy-2-nitrophenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876109
1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride
CID 18285363
2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 9080395
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
N-(4,5-dimethyl-2-nitrophenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
CID 8854588

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 8831500) is 1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is Cc1cc(NC(=O)C[n+]2cccc(C(N)=O)c2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is JMTNZHNSILVEFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4O4/c1-10-6-13(14(20(23)24)7-11(10)2)18-15(21)9-19-5-3-4-12(8-19)16(17)22/h3-8H,9H2,1-2H3,(H2-,17,18,21,22)/p+1.
What are the key properties of 1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 329.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8831500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).