tert-butyl 2-bromoethanimidate

C6H12BrNO — CID 143873839

IUPACtert-butyl 2-bromoethanimidate
SMILES[H]/N=C(\CBr)OC(C)(C)C
InChIInChI=1S/C6H12BrNO/c1-6(2,3)9-5(8)4-7/h8H,4H2,1-3H3/b8-5+
InChIKeyKTQQPXJVGTWQDC-VMPITWQZSA-N
MW194.07 g/mol
LogP2.17
Rot. Bonds1

About tert-butyl 2-bromoethanimidate

tert-butyl 2-bromoethanimidate (PubChem CID 143873839) has the molecular formula C6H12BrNO and a molecular weight of 194.07 g/mol. Its IUPAC name is tert-butyl 2-bromoethanimidate.

Molecular Properties

Compound Nametert-butyl 2-bromoethanimidate
PubChem CID143873839
Molecular FormulaC6H12BrNO
Molecular Weight194.07 g/mol
Exact Mass193.01
IUPAC Nametert-butyl 2-bromoethanimidate
SMILES[H]/N=C(\CBr)OC(C)(C)C
InChIInChI=1S/C6H12BrNO/c1-6(2,3)9-5(8)4-7/h8H,4H2,1-3H3/b8-5+
InChIKeyKTQQPXJVGTWQDC-VMPITWQZSA-N
XLogP2.17
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.07
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603
methyl 3-bromopropanimidate;hydrochloride
CID 141462308
tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate
CID 142485228
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
(E)-1-bromo-2-[(2-methylpropan-2-yl)oxy]pent-2-ene
CID 142605952
tert-butyl 4-propanimidoylpiperazine-1-carboxylate
CID 139528036
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 148546672
tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl 2-[ethanimidoyl(hydroxy)amino]acetate
CID 54160131
tert-butyl (4S)-4-amino-2-iminopentanoate
CID 174504487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoethanimidate?
The IUPAC name of tert-butyl 2-bromoethanimidate (CID 143873839) is tert-butyl 2-bromoethanimidate.
What is the SMILES notation for tert-butyl 2-bromoethanimidate?
The canonical SMILES for tert-butyl 2-bromoethanimidate is [H]/N=C(\CBr)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-bromoethanimidate?
The InChIKey is KTQQPXJVGTWQDC-VMPITWQZSA-N. The full InChI is InChI=1S/C6H12BrNO/c1-6(2,3)9-5(8)4-7/h8H,4H2,1-3H3/b8-5+.
What are the key properties of tert-butyl 2-bromoethanimidate?
tert-butyl 2-bromoethanimidate has a molecular weight of 194.07 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromoethanimidate is sourced from PubChem (CID 143873839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).