1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid

C13H13BrN2O3 — CID 153493826

IUPAC1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid
SMILESNC1CC(C(=O)OO)Cc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C13H13BrN2O3/c14-7-1-2-11-8(5-7)9-3-6(13(17)19-18)4-10(15)12(9)16-11/h1-2,5-6,10,16,18H,3-4,15H2
InChIKeyVQPDPFBAEWWZSW-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.51
Rot. Bonds1

About 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid

1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid (PubChem CID 153493826) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid.

Molecular Properties

Compound Name1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid
PubChem CID153493826
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid
SMILESNC1CC(C(=O)OO)Cc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C13H13BrN2O3/c14-7-1-2-11-8(5-7)9-3-6(13(17)19-18)4-10(15)12(9)16-11/h1-2,5-6,10,16,18H,3-4,15H2
InChIKeyVQPDPFBAEWWZSW-UHFFFAOYSA-N
XLogP2.51
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid?
The IUPAC name of 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid (CID 153493826) is 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid.
What is the SMILES notation for 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid?
The canonical SMILES for 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid is NC1CC(C(=O)OO)Cc2c1[nH]c1ccc(Br)cc21.
What is the InChIKey of 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid?
The InChIKey is VQPDPFBAEWWZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c14-7-1-2-11-8(5-7)9-3-6(13(17)19-18)4-10(15)12(9)16-11/h1-2,5-6,10,16,18H,3-4,15H2.
What are the key properties of 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid?
1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid has a molecular weight of 325.16 g/mol, XLogP of 2.51, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboperoxoic acid is sourced from PubChem (CID 153493826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).