[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate

C19H14ClN3O5 — CID 55488038

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
SMILESO=C(COC(=O)Cc1cccc2cccnc12)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H14ClN3O5/c20-15-7-6-14(23(26)27)10-16(15)22-17(24)11-28-18(25)9-13-4-1-3-12-5-2-8-21-19(12)13/h1-8,10H,9,11H2,(H,22,24)
InChIKeyQEBRSSDMOTVHIE-UHFFFAOYSA-N
MW399.79 g/mol
LogP3.52
Rot. Bonds6

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate (PubChem CID 55488038) has the molecular formula C19H14ClN3O5 and a molecular weight of 399.79 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
PubChem CID55488038
Molecular FormulaC19H14ClN3O5
Molecular Weight399.79 g/mol
Exact Mass399.06
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
SMILESO=C(COC(=O)Cc1cccc2cccnc12)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H14ClN3O5/c20-15-7-6-14(23(26)27)10-16(15)22-17(24)11-28-18(25)9-13-4-1-3-12-5-2-8-21-19(12)13/h1-8,10H,9,11H2,(H,22,24)
InChIKeyQEBRSSDMOTVHIE-UHFFFAOYSA-N
XLogP3.52
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 53.52
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-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55488507
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633461
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3638167
quinolin-8-yl N-(2-chloro-4-nitrophenyl)carbamate
CID 3325458
2-(5-chloroquinolin-8-yl)oxy-N-(2-methyl-5-nitrophenyl)acetamide
CID 8716261
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 46815957
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N-(2-chloro-5-nitrophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17359160
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 42963225
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718199
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55503570

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate (CID 55488038) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate is O=C(COC(=O)Cc1cccc2cccnc12)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate?
The InChIKey is QEBRSSDMOTVHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O5/c20-15-7-6-14(23(26)27)10-16(15)22-17(24)11-28-18(25)9-13-4-1-3-12-5-2-8-21-19(12)13/h1-8,10H,9,11H2,(H,22,24).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate has a molecular weight of 399.79 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate is sourced from PubChem (CID 55488038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).