4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride

C14H11ClN4O3 — CID 10860124

IUPAC4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride
SMILESCN(C(=O)[n+]1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C14H11N4O3.ClH/c1-16(12-2-4-13(5-3-12)18(20)21)14(19)17-8-6-11(10-15)7-9-17;/h2-9H,1H3;1H/q+1;/p-1
InChIKeyLWAQXZUYGAICJC-UHFFFAOYSA-M
MW318.72 g/mol
LogP-1.14
Rot. Bonds2

About 4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride

4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride (PubChem CID 10860124) has the molecular formula C14H11ClN4O3 and a molecular weight of 318.72 g/mol. Its IUPAC name is 4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride.

Molecular Properties

Compound Name4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride
PubChem CID10860124
Molecular FormulaC14H11ClN4O3
Molecular Weight318.72 g/mol
Exact Mass318.05
IUPAC Name4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride
SMILESCN(C(=O)[n+]1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C14H11N4O3.ClH/c1-16(12-2-4-13(5-3-12)18(20)21)14(19)17-8-6-11(10-15)7-9-17;/h2-9H,1H3;1H/q+1;/p-1
InChIKeyLWAQXZUYGAICJC-UHFFFAOYSA-M
XLogP-1.14
TPSA91.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'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

4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride
CID 10935580
4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide
CID 10927096
N-(4-cyanophenyl)-N-methyl-3-nitrobenzamide
CID 62983456
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
N-(4-cyanophenyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 62983455
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 43445668
(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 61148819
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide
CID 24652117
N-[4-[acetyl(methyl)amino]phenyl]-4-nitrobenzamide
CID 675941
N'-(4-hydroxyphenyl)-N'-methyl-N-(4-nitrophenyl)oxamide
CID 108513177
5-chloro-N-methyl-N-(4-nitrophenyl)pentanamide
CID 28971596

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride?
The IUPAC name of 4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride (CID 10860124) is 4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride.
What is the SMILES notation for 4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride?
The canonical SMILES for 4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride is CN(C(=O)[n+]1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cc1.[Cl-].
What is the InChIKey of 4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride?
The InChIKey is LWAQXZUYGAICJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N4O3.ClH/c1-16(12-2-4-13(5-3-12)18(20)21)14(19)17-8-6-11(10-15)7-9-17;/h2-9H,1H3;1H/q+1;/p-1.
What are the key properties of 4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride?
4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride has a molecular weight of 318.72 g/mol, XLogP of -1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride is sourced from PubChem (CID 10860124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).