[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate

C18H17ClN2O6 — CID 7193519

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O6/c1-11(2)27-14-6-3-12(4-7-14)18(23)26-10-17(22)20-15-8-5-13(19)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyYGRWTKRIFIZODK-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.83
Rot. Bonds7

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate (PubChem CID 7193519) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
PubChem CID7193519
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O6/c1-11(2)27-14-6-3-12(4-7-14)18(23)26-10-17(22)20-15-8-5-13(19)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyYGRWTKRIFIZODK-UHFFFAOYSA-N
XLogP3.83
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.83
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-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193277
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193525
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate (CID 7193519) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The InChIKey is YGRWTKRIFIZODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-11(2)27-14-6-3-12(4-7-14)18(23)26-10-17(22)20-15-8-5-13(19)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate has a molecular weight of 392.80 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 7193519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).