methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate

C11H10BrN3O2 — CID 134473562

IUPACmethyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate
SMILES[H]/N=C/c1c(NCC#N)cc(Br)cc1C(=O)OC
InChIInChI=1S/C11H10BrN3O2/c1-17-11(16)8-4-7(12)5-10(9(8)6-14)15-3-2-13/h4-6,14-15H,3H2,1H3/b14-6+
InChIKeyVAZCHNGUZKUFQV-MKMNVTDBSA-N
MW296.12 g/mol
LogP2.17
Rot. Bonds4

About methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate

methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate (PubChem CID 134473562) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate
PubChem CID134473562
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Namemethyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate
SMILES[H]/N=C/c1c(NCC#N)cc(Br)cc1C(=O)OC
InChIInChI=1S/C11H10BrN3O2/c1-17-11(16)8-4-7(12)5-10(9(8)6-14)15-3-2-13/h4-6,14-15H,3H2,1H3/b14-6+
InChIKeyVAZCHNGUZKUFQV-MKMNVTDBSA-N
XLogP2.17
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-5-bromo-2-methanimidoylbenzoate
CID 156711204
methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate
CID 168608780
methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate
CID 130460129
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892
methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
CID 171010903
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate
CID 171528052
methyl 4-bromo-2-(1-cyanoethenyl)benzoate
CID 163371701
3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate
CID 158631727

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate?
The IUPAC name of methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate (CID 134473562) is methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate.
What is the SMILES notation for methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate?
The canonical SMILES for methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate is [H]/N=C/c1c(NCC#N)cc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate?
The InChIKey is VAZCHNGUZKUFQV-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-17-11(16)8-4-7(12)5-10(9(8)6-14)15-3-2-13/h4-6,14-15H,3H2,1H3/b14-6+.
What are the key properties of methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate?
methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate has a molecular weight of 296.12 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate is sourced from PubChem (CID 134473562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).