[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate

C21H19N3O5 — CID 55466849

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc3cc(C)ccc3nc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O5/c1-12-4-6-17-15(8-12)10-16(14(3)22-17)21(26)29-11-20(25)23-18-7-5-13(2)9-19(18)24(27)28/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyAPYZZRWRVWUCCE-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.86
Rot. Bonds5

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate (PubChem CID 55466849) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate
PubChem CID55466849
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc3cc(C)ccc3nc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O5/c1-12-4-6-17-15(8-12)10-16(14(3)22-17)21(26)29-11-20(25)23-18-7-5-13(2)9-19(18)24(27)28/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyAPYZZRWRVWUCCE-UHFFFAOYSA-N
XLogP3.86
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41432212
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676420
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7261163
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676241
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5057113
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 26179748

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate (CID 55466849) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cc3cc(C)ccc3nc2C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate?
The InChIKey is APYZZRWRVWUCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-12-4-6-17-15(8-12)10-16(14(3)22-17)21(26)29-11-20(25)23-18-7-5-13(2)9-19(18)24(27)28/h4-10H,11H2,1-3H3,(H,23,25).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 55466849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).