[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

C19H15ClN4O5 — CID 8656646

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2nc1C
InChIInChI=1S/C19H15ClN4O5/c1-10-11(2)22-17-7-12(3-5-16(17)21-10)19(26)29-9-18(25)23-15-6-4-13(24(27)28)8-14(15)20/h3-8H,9H2,1-2H3,(H,23,25)
InChIKeyPCFSVACQVUMABG-UHFFFAOYSA-N
MW414.81 g/mol
LogP3.60
Rot. Bonds5

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 8656646) has the molecular formula C19H15ClN4O5 and a molecular weight of 414.81 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID8656646
Molecular FormulaC19H15ClN4O5
Molecular Weight414.81 g/mol
Exact Mass414.07
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2nc1C
InChIInChI=1S/C19H15ClN4O5/c1-10-11(2)22-17-7-12(3-5-16(17)21-10)19(26)29-9-18(25)23-15-6-4-13(24(27)28)8-14(15)20/h3-8H,9H2,1-2H3,(H,23,25)
InChIKeyPCFSVACQVUMABG-UHFFFAOYSA-N
XLogP3.60
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716713
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29338579
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537895
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419100
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23802628
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 41197594

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (CID 8656646) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2nc1C.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is PCFSVACQVUMABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5/c1-10-11(2)22-17-7-12(3-5-16(17)21-10)19(26)29-9-18(25)23-15-6-4-13(24(27)28)8-14(15)20/h3-8H,9H2,1-2H3,(H,23,25).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 414.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 8656646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).