methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate

C8H6BrClINO2 — CID 164903786

IUPACmethyl 2-amino-4-bromo-3-chloro-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(Br)c(Cl)c1N
InChIInChI=1S/C8H6BrClINO2/c1-14-8(13)3-2-4(11)5(9)6(10)7(3)12/h2H,12H2,1H3
InChIKeyOGQJPGZPRMWNMS-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.08
Rot. Bonds1

About methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate

methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate (PubChem CID 164903786) has the molecular formula C8H6BrClINO2 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-bromo-3-chloro-5-iodobenzoate
PubChem CID164903786
Molecular FormulaC8H6BrClINO2
Molecular Weight390.40 g/mol
Exact Mass388.83
IUPAC Namemethyl 2-amino-4-bromo-3-chloro-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(Br)c(Cl)c1N
InChIInChI=1S/C8H6BrClINO2/c1-14-8(13)3-2-4(11)5(9)6(10)7(3)12/h2H,12H2,1H3
InChIKeyOGQJPGZPRMWNMS-UHFFFAOYSA-N
XLogP3.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 2-amino-3-chloro-4-hydroxy-5-methylbenzoate
CID 174640737
methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
CID 164904607
methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
CID 139334042
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate
CID 90219695
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
CID 115356891
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate?
The IUPAC name of methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate (CID 164903786) is methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate.
What is the SMILES notation for methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate?
The canonical SMILES for methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate is COC(=O)c1cc(I)c(Br)c(Cl)c1N.
What is the InChIKey of methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate?
The InChIKey is OGQJPGZPRMWNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClINO2/c1-14-8(13)3-2-4(11)5(9)6(10)7(3)12/h2H,12H2,1H3.
What are the key properties of methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate?
methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate has a molecular weight of 390.40 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate is sourced from PubChem (CID 164903786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).