(1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate

C15H12BrNO4S — CID 1292550

IUPAC(1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate
SMILESO=C(Oc1c([N+](=O)[O-])cc2c(c1Br)CCCC2)c1cccs1
InChIInChI=1S/C15H12BrNO4S/c16-13-10-5-2-1-4-9(10)8-11(17(19)20)14(13)21-15(18)12-6-3-7-22-12/h3,6-8H,1-2,4-5H2
InChIKeyHIYBZRKLHHDEBU-UHFFFAOYSA-N
MW382.24 g/mol
LogP4.52
Rot. Bonds3

About (1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate

(1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate (PubChem CID 1292550) has the molecular formula C15H12BrNO4S and a molecular weight of 382.24 g/mol. Its IUPAC name is (1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate
PubChem CID1292550
Molecular FormulaC15H12BrNO4S
Molecular Weight382.24 g/mol
Exact Mass380.97
IUPAC Name(1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate
SMILESO=C(Oc1c([N+](=O)[O-])cc2c(c1Br)CCCC2)c1cccs1
InChIInChI=1S/C15H12BrNO4S/c16-13-10-5-2-1-4-9(10)8-11(17(19)20)14(13)21-15(18)12-6-3-7-22-12/h3,6-8H,1-2,4-5H2
InChIKeyHIYBZRKLHHDEBU-UHFFFAOYSA-N
XLogP4.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate?
The IUPAC name of (1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate (CID 1292550) is (1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate.
What is the SMILES notation for (1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate?
The canonical SMILES for (1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate is O=C(Oc1c([N+](=O)[O-])cc2c(c1Br)CCCC2)c1cccs1.
What is the InChIKey of (1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate?
The InChIKey is HIYBZRKLHHDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4S/c16-13-10-5-2-1-4-9(10)8-11(17(19)20)14(13)21-15(18)12-6-3-7-22-12/h3,6-8H,1-2,4-5H2.
What are the key properties of (1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate?
(1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate has a molecular weight of 382.24 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate is sourced from PubChem (CID 1292550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).