tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate

C16H21BrClN3O5 — CID 155639443

IUPACtert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate
SMILESCN(CCN(C(=O)CCl)c1ccc([N+](=O)[O-])c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrClN3O5/c1-16(2,3)26-15(23)19(4)7-8-20(14(22)10-18)11-5-6-13(21(24)25)12(17)9-11/h5-6,9H,7-8,10H2,1-4H3
InChIKeyXUPPSZTZCHYQHN-UHFFFAOYSA-N
MW450.72 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate

tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate (PubChem CID 155639443) has the molecular formula C16H21BrClN3O5 and a molecular weight of 450.72 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate
PubChem CID155639443
Molecular FormulaC16H21BrClN3O5
Molecular Weight450.72 g/mol
Exact Mass449.04
IUPAC Nametert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate
SMILESCN(CCN(C(=O)CCl)c1ccc([N+](=O)[O-])c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrClN3O5/c1-16(2,3)26-15(23)19(4)7-8-20(14(22)10-18)11-5-6-13(21(24)25)12(17)9-11/h5-6,9H,7-8,10H2,1-4H3
InChIKeyXUPPSZTZCHYQHN-UHFFFAOYSA-N
XLogP3.80
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.72
LogP ≤ 53.80
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate (CID 155639443) is tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate is CN(CCN(C(=O)CCl)c1ccc([N+](=O)[O-])c(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate?
The InChIKey is XUPPSZTZCHYQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3O5/c1-16(2,3)26-15(23)19(4)7-8-20(14(22)10-18)11-5-6-13(21(24)25)12(17)9-11/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate has a molecular weight of 450.72 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 155639443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).