4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride

C15H14ClN3O2 — CID 10935580

IUPAC4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride
SMILESCOc1ccc(N(C)C(=O)[n+]2ccc(C#N)cc2)cc1.[Cl-]
InChIInChI=1S/C15H14N3O2.ClH/c1-17(13-3-5-14(20-2)6-4-13)15(19)18-9-7-12(11-16)8-10-18;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyXHOSJZWRYKVQKW-UHFFFAOYSA-M
MW303.75 g/mol
LogP-1.04
Rot. Bonds2

About 4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride

4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride (PubChem CID 10935580) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride.

Molecular Properties

Compound Name4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride
PubChem CID10935580
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride
SMILESCOc1ccc(N(C)C(=O)[n+]2ccc(C#N)cc2)cc1.[Cl-]
InChIInChI=1S/C15H14N3O2.ClH/c1-17(13-3-5-14(20-2)6-4-13)15(19)18-9-7-12(11-16)8-10-18;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyXHOSJZWRYKVQKW-UHFFFAOYSA-M
XLogP-1.04
TPSA57.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride
CID 10860124
N-(4-cyanophenyl)-3-methoxy-N-methylbenzamide
CID 62982758
N-(4-cyanophenyl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 62980842
4-methoxy(13C)benzonitrile
CID 175991125
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile
CID 69096634
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
2-cyano-N-(4-methoxyphenyl)-N,2-dimethylbutanamide
CID 114291390
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride?
The IUPAC name of 4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride (CID 10935580) is 4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride.
What is the SMILES notation for 4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride?
The canonical SMILES for 4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride is COc1ccc(N(C)C(=O)[n+]2ccc(C#N)cc2)cc1.[Cl-].
What is the InChIKey of 4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride?
The InChIKey is XHOSJZWRYKVQKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N3O2.ClH/c1-17(13-3-5-14(20-2)6-4-13)15(19)18-9-7-12(11-16)8-10-18;/h3-10H,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride?
4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride has a molecular weight of 303.75 g/mol, XLogP of -1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride is sourced from PubChem (CID 10935580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).