(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate

C14H10Br3NO2 — CID 82823318

IUPAC(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
SMILESNc1c(Br)cc(Br)cc1C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C14H10Br3NO2/c15-9-3-1-2-8(4-9)7-20-14(19)11-5-10(16)6-12(17)13(11)18/h1-6H,7,18H2
InChIKeyMBDWFUZRVDIWGY-UHFFFAOYSA-N
MW463.95 g/mol
LogP4.91
Rot. Bonds3

About (3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate

(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate (PubChem CID 82823318) has the molecular formula C14H10Br3NO2 and a molecular weight of 463.95 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
PubChem CID82823318
Molecular FormulaC14H10Br3NO2
Molecular Weight463.95 g/mol
Exact Mass460.83
IUPAC Name(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
SMILESNc1c(Br)cc(Br)cc1C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C14H10Br3NO2/c15-9-3-1-2-8(4-9)7-20-14(19)11-5-10(16)6-12(17)13(11)18/h1-6H,7,18H2
InChIKeyMBDWFUZRVDIWGY-UHFFFAOYSA-N
XLogP4.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
(3-bromophenyl)methyl 2-sulfanylbenzoate
CID 107018986
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
CID 115281028
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate
CID 61235590
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
(3-bromophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7209518
(3-methylphenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786463
(3-fluorophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 2304436
(3-bromophenyl)methyl prop-2-ynoate
CID 175311975

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate?
The IUPAC name of (3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate (CID 82823318) is (3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate.
What is the SMILES notation for (3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate?
The canonical SMILES for (3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate is Nc1c(Br)cc(Br)cc1C(=O)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate?
The InChIKey is MBDWFUZRVDIWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br3NO2/c15-9-3-1-2-8(4-9)7-20-14(19)11-5-10(16)6-12(17)13(11)18/h1-6H,7,18H2.
What are the key properties of (3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate?
(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate has a molecular weight of 463.95 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate is sourced from PubChem (CID 82823318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).