[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate

C18H17ClN2O5 — CID 42963091

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C18H17ClN2O5/c1-11(2)18(23)26-16(12-6-4-3-5-7-12)17(22)20-15-9-8-13(21(24)25)10-14(15)19/h3-11,16H,1-2H3,(H,20,22)
InChIKeyQIFPNGKTVZDKAG-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.13
Rot. Bonds6

About [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate (PubChem CID 42963091) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
PubChem CID42963091
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C18H17ClN2O5/c1-11(2)18(23)26-16(12-6-4-3-5-7-12)17(22)20-15-9-8-13(21(24)25)10-14(15)19/h3-11,16H,1-2H3,(H,20,22)
InChIKeyQIFPNGKTVZDKAG-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenyl)acetate
CID 43007850
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
CID 24569584
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 46538590
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate
CID 55734778
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790575

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate (CID 42963091) is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate is CC(C)C(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate?
The InChIKey is QIFPNGKTVZDKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-11(2)18(23)26-16(12-6-4-3-5-7-12)17(22)20-15-9-8-13(21(24)25)10-14(15)19/h3-11,16H,1-2H3,(H,20,22).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate?
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate has a molecular weight of 376.80 g/mol, XLogP of 4.13, 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-oxo-1-phenylethyl] 2-methylpropanoate is sourced from PubChem (CID 42963091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).