methyl 2-amino-6-bromo-3-cyanobenzoate

C9H7BrN2O2 — CID 171023287

IUPACmethyl 2-amino-6-bromo-3-cyanobenzoate
SMILESCOC(=O)c1c(Br)ccc(C#N)c1N
InChIInChI=1S/C9H7BrN2O2/c1-14-9(13)7-6(10)3-2-5(4-11)8(7)12/h2-3H,12H2,1H3
InChIKeyZJYXQPOJGLFEHJ-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.69
Rot. Bonds1

About methyl 2-amino-6-bromo-3-cyanobenzoate

methyl 2-amino-6-bromo-3-cyanobenzoate (PubChem CID 171023287) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is methyl 2-amino-6-bromo-3-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-bromo-3-cyanobenzoate
PubChem CID171023287
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Namemethyl 2-amino-6-bromo-3-cyanobenzoate
SMILESCOC(=O)c1c(Br)ccc(C#N)c1N
InChIInChI=1S/C9H7BrN2O2/c1-14-9(13)7-6(10)3-2-5(4-11)8(7)12/h2-3H,12H2,1H3
InChIKeyZJYXQPOJGLFEHJ-UHFFFAOYSA-N
XLogP1.69
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 2-amino-6-bromo-3-methylbenzoate
CID 60836124
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
methyl 2-amino-6-bromo-3-methoxybenzoate
CID 61070417
methyl 2-amino-3-cyano-5-hydroxy-6-methylbenzoate
CID 71715800
3-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
methyl 2-amino-4-cyanopyridine-3-carboxylate
CID 130777636
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
3-acetyl-2,4-dibromobenzonitrile
CID 171007444

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-bromo-3-cyanobenzoate?
The IUPAC name of methyl 2-amino-6-bromo-3-cyanobenzoate (CID 171023287) is methyl 2-amino-6-bromo-3-cyanobenzoate.
What is the SMILES notation for methyl 2-amino-6-bromo-3-cyanobenzoate?
The canonical SMILES for methyl 2-amino-6-bromo-3-cyanobenzoate is COC(=O)c1c(Br)ccc(C#N)c1N.
What is the InChIKey of methyl 2-amino-6-bromo-3-cyanobenzoate?
The InChIKey is ZJYXQPOJGLFEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-14-9(13)7-6(10)3-2-5(4-11)8(7)12/h2-3H,12H2,1H3.
What are the key properties of methyl 2-amino-6-bromo-3-cyanobenzoate?
methyl 2-amino-6-bromo-3-cyanobenzoate has a molecular weight of 255.07 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-bromo-3-cyanobenzoate is sourced from PubChem (CID 171023287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).