[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H14Cl2N2O5 — CID 7863902

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl
InChIInChI=1S/C14H14Cl2N2O5/c1-8-4-3-5-9(18(21)22)11(8)17-10(19)6-23-12(20)13(2)7-14(13,15)16/h3-5H,6-7H2,1-2H3,(H,17,19)/t13-/m1/s1
InChIKeyZOQROWNEDPUSPR-CYBMUJFWSA-N
MW361.18 g/mol
LogP2.97
Rot. Bonds5

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 7863902) has the molecular formula C14H14Cl2N2O5 and a molecular weight of 361.18 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID7863902
Molecular FormulaC14H14Cl2N2O5
Molecular Weight361.18 g/mol
Exact Mass360.03
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl
InChIInChI=1S/C14H14Cl2N2O5/c1-8-4-3-5-9(18(21)22)11(8)17-10(19)6-23-12(20)13(2)7-14(13,15)16/h3-5H,6-7H2,1-2H3,(H,17,19)/t13-/m1/s1
InChIKeyZOQROWNEDPUSPR-CYBMUJFWSA-N
XLogP2.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2700939
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458807
[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16958435
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619062
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021074

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 7863902) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is ZOQROWNEDPUSPR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14Cl2N2O5/c1-8-4-3-5-9(18(21)22)11(8)17-10(19)6-23-12(20)13(2)7-14(13,15)16/h3-5H,6-7H2,1-2H3,(H,17,19)/t13-/m1/s1.
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 361.18 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7863902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).