methyl 3-bromo-5-chlorobenzenecarboximidate

C8H7BrClNO — CID 86222871

IUPACmethyl 3-bromo-5-chlorobenzenecarboximidate
SMILES[H]/N=C(\OC)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C8H7BrClNO/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,11H,1H3/b11-8-
InChIKeyBBXIKHZPXPQYSW-FLIBITNWSA-N
MW248.51 g/mol
LogP3.07
Rot. Bonds1

About methyl 3-bromo-5-chlorobenzenecarboximidate

methyl 3-bromo-5-chlorobenzenecarboximidate (PubChem CID 86222871) has the molecular formula C8H7BrClNO and a molecular weight of 248.51 g/mol. Its IUPAC name is methyl 3-bromo-5-chlorobenzenecarboximidate.

Molecular Properties

Compound Namemethyl 3-bromo-5-chlorobenzenecarboximidate
PubChem CID86222871
Molecular FormulaC8H7BrClNO
Molecular Weight248.51 g/mol
Exact Mass246.94
IUPAC Namemethyl 3-bromo-5-chlorobenzenecarboximidate
SMILES[H]/N=C(\OC)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C8H7BrClNO/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,11H,1H3/b11-8-
InChIKeyBBXIKHZPXPQYSW-FLIBITNWSA-N
XLogP3.07
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromopyridine-3-carboximidate
CID 15211508
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
CID 139745262
3-bromo-5-chlorobenzoyl chloride
CID 50998129
3-bromo-5-chlorobenzamide
CID 53417471
methyl 4-ethylbenzenecarboximidate
CID 60984990
1-(3-bromo-5-chlorophenyl)-2-methylpropan-1-one
CID 103942633
methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate
CID 103826884
methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
CID 103827001
3-bromo-5-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 103826410
1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one
CID 107944754
3-bromo-N-(3-bromo-5-chloro-2-methoxyphenyl)-5-chlorobenzamide
CID 107951917
methyl 2-[5-(3-bromo-5-chlorobenzoyl)thiophen-2-yl]acetate
CID 107950021

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-chlorobenzenecarboximidate?
The IUPAC name of methyl 3-bromo-5-chlorobenzenecarboximidate (CID 86222871) is methyl 3-bromo-5-chlorobenzenecarboximidate.
What is the SMILES notation for methyl 3-bromo-5-chlorobenzenecarboximidate?
The canonical SMILES for methyl 3-bromo-5-chlorobenzenecarboximidate is [H]/N=C(\OC)c1cc(Cl)cc(Br)c1.
What is the InChIKey of methyl 3-bromo-5-chlorobenzenecarboximidate?
The InChIKey is BBXIKHZPXPQYSW-FLIBITNWSA-N. The full InChI is InChI=1S/C8H7BrClNO/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,11H,1H3/b11-8-.
What are the key properties of methyl 3-bromo-5-chlorobenzenecarboximidate?
methyl 3-bromo-5-chlorobenzenecarboximidate has a molecular weight of 248.51 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-chlorobenzenecarboximidate is sourced from PubChem (CID 86222871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).