methyl 3-cyanopyridin-1-ium-1-carboxylate chloride

C8H7ClN2O2 — CID 135086895

IUPACmethyl 3-cyanopyridin-1-ium-1-carboxylate chloride
SMILESCOC(=O)[n+]1cccc(C#N)c1.[Cl-]
InChIInChI=1S/C8H7N2O2.ClH/c1-12-8(11)10-4-2-3-7(5-9)6-10;/h2-4,6H,1H3;1H/q+1;/p-1
InChIKeyDAAHFFBDNQMNSO-UHFFFAOYSA-M
MW198.61 g/mol
LogP-2.54
Rot. Bonds

About methyl 3-cyanopyridin-1-ium-1-carboxylate chloride

methyl 3-cyanopyridin-1-ium-1-carboxylate chloride (PubChem CID 135086895) has the molecular formula C8H7ClN2O2 and a molecular weight of 198.61 g/mol. Its IUPAC name is methyl 3-cyanopyridin-1-ium-1-carboxylate chloride.

Molecular Properties

Compound Namemethyl 3-cyanopyridin-1-ium-1-carboxylate chloride
PubChem CID135086895
Molecular FormulaC8H7ClN2O2
Molecular Weight198.61 g/mol
Exact Mass198.02
IUPAC Namemethyl 3-cyanopyridin-1-ium-1-carboxylate chloride
SMILESCOC(=O)[n+]1cccc(C#N)c1.[Cl-]
InChIInChI=1S/C8H7N2O2.ClH/c1-12-8(11)10-4-2-3-7(5-9)6-10;/h2-4,6H,1H3;1H/q+1;/p-1
InChIKeyDAAHFFBDNQMNSO-UHFFFAOYSA-M
XLogP-2.54
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 5-2.54
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

1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
CID 2848086
methyl 3-(3-cyanophenoxy)benzoate
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4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride
CID 10935580
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
methyl 4-(4-cyano-2-pyridinyl)but-3-enoate
CID 170500535
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate
CID 113344019
benzonitrile;ethyl acetate;hydrate
CID 174550045
benzonitrile;N-methylpropanamide
CID 174788943
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide
CID 141034838

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyanopyridin-1-ium-1-carboxylate chloride?
The IUPAC name of methyl 3-cyanopyridin-1-ium-1-carboxylate chloride (CID 135086895) is methyl 3-cyanopyridin-1-ium-1-carboxylate chloride.
What is the SMILES notation for methyl 3-cyanopyridin-1-ium-1-carboxylate chloride?
The canonical SMILES for methyl 3-cyanopyridin-1-ium-1-carboxylate chloride is COC(=O)[n+]1cccc(C#N)c1.[Cl-].
What is the InChIKey of methyl 3-cyanopyridin-1-ium-1-carboxylate chloride?
The InChIKey is DAAHFFBDNQMNSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7N2O2.ClH/c1-12-8(11)10-4-2-3-7(5-9)6-10;/h2-4,6H,1H3;1H/q+1;/p-1.
What are the key properties of methyl 3-cyanopyridin-1-ium-1-carboxylate chloride?
methyl 3-cyanopyridin-1-ium-1-carboxylate chloride has a molecular weight of 198.61 g/mol, XLogP of -2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyanopyridin-1-ium-1-carboxylate chloride is sourced from PubChem (CID 135086895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).