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

C18H17ClN2O5 — CID 7969518

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O5/c1-11(2)12-3-5-13(6-4-12)18(23)26-10-17(22)20-15-8-7-14(19)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyZBWXPIQSXITZMQ-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.17
Rot. Bonds6

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 7969518) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID7969518
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O5/c1-11(2)12-3-5-13(6-4-12)18(23)26-10-17(22)20-15-8-7-14(19)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyZBWXPIQSXITZMQ-UHFFFAOYSA-N
XLogP4.17
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.17
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-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
CID 9262403
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate (CID 7969518) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(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-ylbenzoate?
The InChIKey is ZBWXPIQSXITZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-11(2)12-3-5-13(6-4-12)18(23)26-10-17(22)20-15-8-7-14(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-ylbenzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 376.80 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7969518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).