methyl 6-amino-5-bromonaphthalene-2-carboperoxoate

C12H10BrNO3 — CID 88590884

IUPACmethyl 6-amino-5-bromonaphthalene-2-carboperoxoate
SMILESCOOC(=O)c1ccc2c(Br)c(N)ccc2c1
InChIInChI=1S/C12H10BrNO3/c1-16-17-12(15)8-2-4-9-7(6-8)3-5-10(14)11(9)13/h2-6H,14H2,1H3
InChIKeyGKUDVPKKJZQVKF-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.90
Rot. Bonds2

About methyl 6-amino-5-bromonaphthalene-2-carboperoxoate

methyl 6-amino-5-bromonaphthalene-2-carboperoxoate (PubChem CID 88590884) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 6-amino-5-bromonaphthalene-2-carboperoxoate.

Molecular Properties

Compound Namemethyl 6-amino-5-bromonaphthalene-2-carboperoxoate
PubChem CID88590884
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Namemethyl 6-amino-5-bromonaphthalene-2-carboperoxoate
SMILESCOOC(=O)c1ccc2c(Br)c(N)ccc2c1
InChIInChI=1S/C12H10BrNO3/c1-16-17-12(15)8-2-4-9-7(6-8)3-5-10(14)11(9)13/h2-6H,14H2,1H3
InChIKeyGKUDVPKKJZQVKF-UHFFFAOYSA-N
XLogP2.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-bromonaphthalene-2-carboperoxoate?
The IUPAC name of methyl 6-amino-5-bromonaphthalene-2-carboperoxoate (CID 88590884) is methyl 6-amino-5-bromonaphthalene-2-carboperoxoate.
What is the SMILES notation for methyl 6-amino-5-bromonaphthalene-2-carboperoxoate?
The canonical SMILES for methyl 6-amino-5-bromonaphthalene-2-carboperoxoate is COOC(=O)c1ccc2c(Br)c(N)ccc2c1.
What is the InChIKey of methyl 6-amino-5-bromonaphthalene-2-carboperoxoate?
The InChIKey is GKUDVPKKJZQVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-16-17-12(15)8-2-4-9-7(6-8)3-5-10(14)11(9)13/h2-6H,14H2,1H3.
What are the key properties of methyl 6-amino-5-bromonaphthalene-2-carboperoxoate?
methyl 6-amino-5-bromonaphthalene-2-carboperoxoate has a molecular weight of 296.12 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-bromonaphthalene-2-carboperoxoate is sourced from PubChem (CID 88590884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).