2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C13H15BrN4O2 — CID 66190009

IUPAC2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILES[N-]=[N+]=NCCNC1(C(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H15BrN4O2/c14-11-2-1-10-8-13(12(19)20,4-3-9(10)7-11)16-5-6-17-18-15/h1-2,7,16H,3-6,8H2,(H,19,20)
InChIKeyJPEUAJVDVFIKKW-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.66
Rot. Bonds5

About 2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 66190009) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID66190009
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILES[N-]=[N+]=NCCNC1(C(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H15BrN4O2/c14-11-2-1-10-8-13(12(19)20,4-3-9(10)7-11)16-5-6-17-18-15/h1-2,7,16H,3-6,8H2,(H,19,20)
InChIKeyJPEUAJVDVFIKKW-UHFFFAOYSA-N
XLogP2.66
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 66190009) is 2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid is [N-]=[N+]=NCCNC1(C(=O)O)CCc2cc(Br)ccc2C1.
What is the InChIKey of 2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is JPEUAJVDVFIKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c14-11-2-1-10-8-13(12(19)20,4-3-9(10)7-11)16-5-6-17-18-15/h1-2,7,16H,3-6,8H2,(H,19,20).
What are the key properties of 2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 339.19 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 66190009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).