tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate

C19H20BrClN2O4 — CID 118548099

IUPACtert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(Br)cc1)C(c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C19H20BrClN2O4/c1-19(2,3)27-18(24)22-16(12-4-8-14(20)9-5-12)17(23(25)26)13-6-10-15(21)11-7-13/h4-11,16-17H,1-3H3,(H,22,24)
InChIKeyTURDDCUFKYVJTQ-UHFFFAOYSA-N
MW455.74 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate

tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate (PubChem CID 118548099) has the molecular formula C19H20BrClN2O4 and a molecular weight of 455.74 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate
PubChem CID118548099
Molecular FormulaC19H20BrClN2O4
Molecular Weight455.74 g/mol
Exact Mass454.03
IUPAC Nametert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(Br)cc1)C(c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C19H20BrClN2O4/c1-19(2,3)27-18(24)22-16(12-4-8-14(20)9-5-12)17(23(25)26)13-6-10-15(21)11-7-13/h4-11,16-17H,1-3H3,(H,22,24)
InChIKeyTURDDCUFKYVJTQ-UHFFFAOYSA-N
XLogP5.69
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.74
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-nitroethyl]carbamate
CID 72724247
tert-butyl N-[(1S)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 146162209
tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 46848459
tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate
CID 86278065
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
CID 102396655
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate (CID 118548099) is tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(Br)cc1)C(c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate?
The InChIKey is TURDDCUFKYVJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O4/c1-19(2,3)27-18(24)22-16(12-4-8-14(20)9-5-12)17(23(25)26)13-6-10-15(21)11-7-13/h4-11,16-17H,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate?
tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate has a molecular weight of 455.74 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate is sourced from PubChem (CID 118548099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).