[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate

C18H14Cl2N2O5 — CID 8589080

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14Cl2N2O5/c19-12-3-1-11(2-4-12)18(7-8-18)17(24)27-10-16(23)21-15-6-5-13(22(25)26)9-14(15)20/h1-6,9H,7-8,10H2,(H,21,23)
InChIKeySUAOQTLXTOUCRX-UHFFFAOYSA-N
MW409.23 g/mol
LogP4.12
Rot. Bonds6

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 8589080) has the molecular formula C18H14Cl2N2O5 and a molecular weight of 409.23 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID8589080
Molecular FormulaC18H14Cl2N2O5
Molecular Weight409.23 g/mol
Exact Mass408.03
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14Cl2N2O5/c19-12-3-1-11(2-4-12)18(7-8-18)17(24)27-10-16(23)21-15-6-5-13(22(25)26)9-14(15)20/h1-6,9H,7-8,10H2,(H,21,23)
InChIKeySUAOQTLXTOUCRX-UHFFFAOYSA-N
XLogP4.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 54.12
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] 4-chlorobenzoate
CID 7797067
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588907
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55537512
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866472
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98220749
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7996261
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589533
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (CID 8589080) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is O=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is SUAOQTLXTOUCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5/c19-12-3-1-11(2-4-12)18(7-8-18)17(24)27-10-16(23)21-15-6-5-13(22(25)26)9-14(15)20/h1-6,9H,7-8,10H2,(H,21,23).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 409.23 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 8589080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).