tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate

C12H15BrN2O2 — CID 6870647

IUPACtert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-14-8-9-4-6-10(13)7-5-9/h4-8H,1-3H3,(H,15,16)/b14-8+
InChIKeyACWQXWMGJQISFW-RIYZIHGNSA-N
MW299.17 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate

tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate (PubChem CID 6870647) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate
PubChem CID6870647
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Nametert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-14-8-9-4-6-10(13)7-5-9/h4-8H,1-3H3,(H,15,16)/b14-8+
InChIKeyACWQXWMGJQISFW-RIYZIHGNSA-N
XLogP3.31
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(E)-1-(2-bromophenyl)ethylideneamino]carbamate
CID 9640360
Ethyl 2-benzylidenehydrazinecarboxylate
CID 5368159
4-Bromobenzaldehyde semicarbazone
CID 6907479
Benzaldehyde (tert-butoxycarbonyl)hydrazone
CID 6898710
Ethyl 2-[1-(4-bromophenyl)ethylidene]hydrazinecarboxylate
CID 9580460
Methyl 2-[1-(4-bromophenyl)ethylidene]-1-hydrazinecarboxylate
CID 9581652
methyl N-[(E)-(2-bromophenyl)methylideneamino]carbamate
CID 6893184
ethyl N-[1-(4-bromophenyl)ethylideneamino]carbamate
CID 2739335
Ethyl 2-(4-bromobenzylidene)hydrazinecarboxylate
CID 5332575
ethyl N-[(E)-(3-bromophenyl)methylideneamino]carbamate
CID 6901376
N-[(E)-(4-bromophenyl)methylideneamino]butanamide
CID 9689700
[(4-Bromophenyl)methylideneamino]urea
CID 151898

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate (CID 6870647) is tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate?
The InChIKey is ACWQXWMGJQISFW-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-14-8-9-4-6-10(13)7-5-9/h4-8H,1-3H3,(H,15,16)/b14-8+.
What are the key properties of tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate?
tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate has a molecular weight of 299.17 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(4-bromophenyl)methylideneamino]carbamate is sourced from PubChem (CID 6870647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).