[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate

C19H15N3O5 — CID 41353083

IUPAC[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cccc3ncccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O5/c1-12-7-8-13(10-17(12)22(25)26)19(24)27-11-18(23)21-16-6-2-5-15-14(16)4-3-9-20-15/h2-10H,11H2,1H3,(H,21,23)
InChIKeyUSSDQJYESDBPCP-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.25
Rot. Bonds5

About [2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate

[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate (PubChem CID 41353083) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is [2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate
PubChem CID41353083
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cccc3ncccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O5/c1-12-7-8-13(10-17(12)22(25)26)19(24)27-11-18(23)21-16-6-2-5-15-14(16)4-3-9-20-15/h2-10H,11H2,1H3,(H,21,23)
InChIKeyUSSDQJYESDBPCP-UHFFFAOYSA-N
XLogP3.25
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.25
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-oxo-2-(quinolin-5-ylamino)ethyl] 3,5-dimethylbenzoate
CID 41352483
[2-oxo-2-(quinolin-5-ylamino)ethyl] naphthalene-2-carboxylate
CID 17485524
[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methoxybenzoate
CID 41332969
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 8887030
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
2-(5-fluoro-2-nitrophenoxy)-N-quinolin-5-ylacetamide
CID 43039311
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361701
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate
CID 26061714
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate
CID 2628327
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate (CID 41353083) is [2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cccc3ncccc23)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is USSDQJYESDBPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-12-7-8-13(10-17(12)22(25)26)19(24)27-11-18(23)21-16-6-2-5-15-14(16)4-3-9-20-15/h2-10H,11H2,1H3,(H,21,23).
What are the key properties of [2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate?
[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 365.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 41353083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).