7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

C18H16ClN3O3 — CID 71591478

IUPAC7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(C)n([O-])c2ccc(Cl)cc2[n+]1=O
InChIInChI=1S/C18H16ClN3O3/c1-3-12-6-4-5-7-14(12)20-18(23)17-11(2)21(24)15-9-8-13(19)10-16(15)22(17)25/h4-10H,3H2,1-2H3,(H,20,23)
InChIKeyBXAPRNHBSPVYEZ-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.68
Rot. Bonds3

About 7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (PubChem CID 71591478) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
PubChem CID71591478
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(C)n([O-])c2ccc(Cl)cc2[n+]1=O
InChIInChI=1S/C18H16ClN3O3/c1-3-12-6-4-5-7-14(12)20-18(23)17-11(2)21(24)15-9-8-13(19)10-16(15)22(17)25/h4-10H,3H2,1-2H3,(H,20,23)
InChIKeyBXAPRNHBSPVYEZ-UHFFFAOYSA-N
XLogP3.68
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.68
H-Bond Donors ≤ 51
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

methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
CID 3012505
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-dicarboxamide
CID 4151337
N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 125145143
2,5-dichloro-N-[2-(hydroxymethyl)phenyl]benzamide
CID 61497828
3-chloro-N-(2-ethylphenyl)pyridine-4-carboxamide
CID 66462437
2,4-dichloro-N-[2-(chloromethyl)phenyl]benzamide
CID 114298395
6-chloro-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 75538748
N-(4-chloro-2-iodophenyl)-2-ethylbenzamide
CID 113268300
7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide
CID 46944355
2-(2,4-dichloroanilino)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
CID 109267339
6-chloro-N-(2-ethylphenyl)-2H-chromene-3-carboxamide
CID 16652197
7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50760474

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The IUPAC name of 7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (CID 71591478) is 7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for 7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The canonical SMILES for 7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is CCc1ccccc1NC(=O)c1c(C)n([O-])c2ccc(Cl)cc2[n+]1=O.
What is the InChIKey of 7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The InChIKey is BXAPRNHBSPVYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-3-12-6-4-5-7-14(12)20-18(23)17-11(2)21(24)15-9-8-13(19)10-16(15)22(17)25/h4-10H,3H2,1-2H3,(H,20,23).
What are the key properties of 7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 71591478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).