N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide

C17H14N2O2 — CID 154632291

IUPACN-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide
SMILESCc1ccccc1NC(=O)c1ccc2ccccc2[n+]1[O-]
InChIInChI=1S/C17H14N2O2/c1-12-6-2-4-8-14(12)18-17(20)16-11-10-13-7-3-5-9-15(13)19(16)21/h2-11H,1H3,(H,18,20)
InChIKeyMBOQMFJXFPCAEH-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.03
Rot. Bonds2

About N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide

N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide (PubChem CID 154632291) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide
PubChem CID154632291
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC NameN-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide
SMILESCc1ccccc1NC(=O)c1ccc2ccccc2[n+]1[O-]
InChIInChI=1S/C17H14N2O2/c1-12-6-2-4-8-14(12)18-17(20)16-11-10-13-7-3-5-9-15(13)19(16)21/h2-11H,1H3,(H,18,20)
InChIKeyMBOQMFJXFPCAEH-UHFFFAOYSA-N
XLogP3.03
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide?
The IUPAC name of N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide (CID 154632291) is N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide is Cc1ccccc1NC(=O)c1ccc2ccccc2[n+]1[O-].
What is the InChIKey of N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide?
The InChIKey is MBOQMFJXFPCAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-6-2-4-8-14(12)18-17(20)16-11-10-13-7-3-5-9-15(13)19(16)21/h2-11H,1H3,(H,18,20).
What are the key properties of N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide?
N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-1-oxidoquinolin-1-ium-2-carboxamide is sourced from PubChem (CID 154632291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).