[2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

C21H19N3O6 — CID 18144447

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESCOCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O6/c1-13-16-8-3-4-9-17(16)23-18(11-29-2)20(13)21(26)30-12-19(25)22-14-6-5-7-15(10-14)24(27)28/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyKNTGLJJCKSVROZ-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.39
Rot. Bonds7

About [2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (PubChem CID 18144447) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
PubChem CID18144447
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESCOCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O6/c1-13-16-8-3-4-9-17(16)23-18(11-29-2)20(13)21(26)30-12-19(25)22-14-6-5-7-15(10-14)24(27)28/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyKNTGLJJCKSVROZ-UHFFFAOYSA-N
XLogP3.39
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.39
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-chloro-4-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688302
[2-(methylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18149529
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55506897
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate
CID 7893499
[2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2390946
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30237867
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(N-methylanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144426
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 5072719
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(3-nitroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483626

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (CID 18144447) is [2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The InChIKey is KNTGLJJCKSVROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-13-16-8-3-4-9-17(16)23-18(11-29-2)20(13)21(26)30-12-19(25)22-14-6-5-7-15(10-14)24(27)28/h3-10H,11-12H2,1-2H3,(H,22,25).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate has a molecular weight of 409.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 18144447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).