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

C14H10N2O3 — CID 7531551

IUPAC(2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESN#Cc1ccccc1COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C14H10N2O3/c15-9-12-3-1-2-4-13(12)10-19-14(17)11-5-7-16(18)8-6-11/h1-8H,10H2
InChIKeyJOOZOADJWZJILT-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.55
Rot. Bonds3

About (2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate

(2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7531551) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7531551
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name(2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESN#Cc1ccccc1COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C14H10N2O3/c15-9-12-3-1-2-4-13(12)10-19-14(17)11-5-7-16(18)8-6-11/h1-8H,10H2
InChIKeyJOOZOADJWZJILT-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 1-oxidopyridin-1-ium-4-carboxylate
CID 7834028
(2-cyanophenyl)methyl carbamate
CID 66644204
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
(2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 8641051
(2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate
CID 2640388
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
CID 81396523
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386135
(2-cyanophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7571487

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of (2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate (CID 7531551) is (2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for (2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for (2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate is N#Cc1ccccc1COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of (2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is JOOZOADJWZJILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c15-9-12-3-1-2-4-13(12)10-19-14(17)11-5-7-16(18)8-6-11/h1-8H,10H2.
What are the key properties of (2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
(2-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 (2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7531551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).