ethyl 3-amino-5-bromo-2-methanimidoylbenzoate

C10H11BrN2O2 — CID 156711204

IUPACethyl 3-amino-5-bromo-2-methanimidoylbenzoate
SMILES[H]/N=C/c1c(N)cc(Br)cc1C(=O)OCC
InChIInChI=1S/C10H11BrN2O2/c1-2-15-10(14)7-3-6(11)4-9(13)8(7)5-12/h3-5,12H,2,13H2,1H3/b12-5+
InChIKeyXDNSPFJDWAQBJD-LFYBBSHMSA-N
MW271.11 g/mol
LogP2.21
Rot. Bonds3

About ethyl 3-amino-5-bromo-2-methanimidoylbenzoate

ethyl 3-amino-5-bromo-2-methanimidoylbenzoate (PubChem CID 156711204) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is ethyl 3-amino-5-bromo-2-methanimidoylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-5-bromo-2-methanimidoylbenzoate
PubChem CID156711204
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Nameethyl 3-amino-5-bromo-2-methanimidoylbenzoate
SMILES[H]/N=C/c1c(N)cc(Br)cc1C(=O)OCC
InChIInChI=1S/C10H11BrN2O2/c1-2-15-10(14)7-3-6(11)4-9(13)8(7)5-12/h3-5,12H,2,13H2,1H3/b12-5+
InChIKeyXDNSPFJDWAQBJD-LFYBBSHMSA-N
XLogP2.21
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-3-cyano-2-formylbenzoate
CID 121227749
ethyl 2,3,5-tribromobenzoate
CID 112694304
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873820
2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873717
ethyl 2-(2-amino-5-bromophenyl)-2-iminoacetate
CID 142835798
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate
CID 145130777

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-bromo-2-methanimidoylbenzoate?
The IUPAC name of ethyl 3-amino-5-bromo-2-methanimidoylbenzoate (CID 156711204) is ethyl 3-amino-5-bromo-2-methanimidoylbenzoate.
What is the SMILES notation for ethyl 3-amino-5-bromo-2-methanimidoylbenzoate?
The canonical SMILES for ethyl 3-amino-5-bromo-2-methanimidoylbenzoate is [H]/N=C/c1c(N)cc(Br)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-amino-5-bromo-2-methanimidoylbenzoate?
The InChIKey is XDNSPFJDWAQBJD-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c1-2-15-10(14)7-3-6(11)4-9(13)8(7)5-12/h3-5,12H,2,13H2,1H3/b12-5+.
What are the key properties of ethyl 3-amino-5-bromo-2-methanimidoylbenzoate?
ethyl 3-amino-5-bromo-2-methanimidoylbenzoate has a molecular weight of 271.11 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-bromo-2-methanimidoylbenzoate is sourced from PubChem (CID 156711204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).