[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate

C19H14ClN3O5 — CID 2484661

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2n1
InChIInChI=1S/C19H14ClN3O5/c1-11-8-14(13-4-2-3-5-16(13)21-11)19(25)28-10-18(24)22-17-9-12(23(26)27)6-7-15(17)20/h2-9H,10H2,1H3,(H,22,24)
InChIKeyFJYGVECMSGEDAX-UHFFFAOYSA-N
MW399.79 g/mol
LogP3.90
Rot. Bonds5

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 2484661) 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-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID2484661
Molecular FormulaC19H14ClN3O5
Molecular Weight399.79 g/mol
Exact Mass399.06
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2n1
InChIInChI=1S/C19H14ClN3O5/c1-11-8-14(13-4-2-3-5-16(13)21-11)19(25)28-10-18(24)22-17-9-12(23(26)27)6-7-15(17)20/h2-9H,10H2,1H3,(H,22,24)
InChIKeyFJYGVECMSGEDAX-UHFFFAOYSA-N
XLogP3.90
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 53.90
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-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2454944
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7351421
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 2357065
[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009930
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 42963225
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2541117
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23913495
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2105198
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484664
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688302
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33225955
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 2484661) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2n1.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is FJYGVECMSGEDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O5/c1-11-8-14(13-4-2-3-5-16(13)21-11)19(25)28-10-18(24)22-17-9-12(23(26)27)6-7-15(17)20/h2-9H,10H2,1H3,(H,22,24).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 399.79 g/mol, XLogP of 3.90, 5 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-methylquinoline-4-carboxylate is sourced from PubChem (CID 2484661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).