(4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate

C14H10N2O3 — CID 7834028

IUPAC(4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESN#Cc1ccc(COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C14H10N2O3/c15-9-11-1-3-12(4-2-11)10-19-14(17)13-5-7-16(18)8-6-13/h1-8H,10H2
InChIKeyKVDQJAFRRZQDII-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.55
Rot. Bonds3

About (4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate

(4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7834028) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7834028
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name(4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESN#Cc1ccc(COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C14H10N2O3/c15-9-11-1-3-12(4-2-11)10-19-14(17)13-5-7-16(18)8-6-13/h1-8H,10H2
InChIKeyKVDQJAFRRZQDII-UHFFFAOYSA-N
XLogP1.55
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7531551
cyanomethyl 4-cyanobenzoate
CID 147259846
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate
CID 69304261
(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate (CID 7834028) is (4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate is N#Cc1ccc(COC(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is KVDQJAFRRZQDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c15-9-11-1-3-12(4-2-11)10-19-14(17)13-5-7-16(18)8-6-13/h1-8H,10H2.
What are the key properties of (4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
(4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 254.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7834028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).