tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate

C9H15BrN2O2 — CID 159506766

IUPACtert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate
SMILESCC(N)=C(Br)C=NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15BrN2O2/c1-6(11)7(10)5-12-8(13)14-9(2,3)4/h5H,11H2,1-4H3
InChIKeyKGAIUPSIWITSBA-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.58
Rot. Bonds1

About tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate

tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate (PubChem CID 159506766) has the molecular formula C9H15BrN2O2 and a molecular weight of 263.13 g/mol. Its IUPAC name is tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate
PubChem CID159506766
Molecular FormulaC9H15BrN2O2
Molecular Weight263.13 g/mol
Exact Mass262.03
IUPAC Nametert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate
SMILESCC(N)=C(Br)C=NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15BrN2O2/c1-6(11)7(10)5-12-8(13)14-9(2,3)4/h5H,11H2,1-4H3
InChIKeyKGAIUPSIWITSBA-UHFFFAOYSA-N
XLogP2.58
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate?
The IUPAC name of tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate (CID 159506766) is tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate.
What is the SMILES notation for tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate?
The canonical SMILES for tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate is CC(N)=C(Br)C=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate?
The InChIKey is KGAIUPSIWITSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O2/c1-6(11)7(10)5-12-8(13)14-9(2,3)4/h5H,11H2,1-4H3.
What are the key properties of tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate?
tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate has a molecular weight of 263.13 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-2-bromobut-2-enylidene)carbamate is sourced from PubChem (CID 159506766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).