[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate

C20H19ClN2O5 — CID 55537512

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(c2cccc(Cl)c2)CCC1
InChIInChI=1S/C20H19ClN2O5/c1-13-10-16(23(26)27)6-7-17(13)22-18(24)12-28-19(25)20(8-3-9-20)14-4-2-5-15(21)11-14/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,22,24)
InChIKeyABWLXSNVSKZBIB-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.16
Rot. Bonds6

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate (PubChem CID 55537512) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
PubChem CID55537512
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(c2cccc(Cl)c2)CCC1
InChIInChI=1S/C20H19ClN2O5/c1-13-10-16(23(26)27)6-7-17(13)22-18(24)12-28-19(25)20(8-3-9-20)14-4-2-5-15(21)11-14/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,22,24)
InChIKeyABWLXSNVSKZBIB-UHFFFAOYSA-N
XLogP4.16
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589080
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588907
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55538064
2-(3-methylazetidin-3-yl)oxy-N-(2-methyl-4-nitrophenyl)acetamide
CID 102655811
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
CID 46531351
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866472
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8804293
3-(3-chlorophenyl)-N-(2-methyl-4-nitrophenyl)propanamide
CID 19237296
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611135
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
CID 30656999
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate (CID 55537512) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(c2cccc(Cl)c2)CCC1.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
The InChIKey is ABWLXSNVSKZBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-13-10-16(23(26)27)6-7-17(13)22-18(24)12-28-19(25)20(8-3-9-20)14-4-2-5-15(21)11-14/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,22,24).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate has a molecular weight of 402.83 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 55537512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).