3-bromo-5-nitro-2-octyl-1H-pyrrole

C12H19BrN2O2 — CID 46179696

IUPAC3-bromo-5-nitro-2-octyl-1H-pyrrole
SMILESCCCCCCCCc1[nH]c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H19BrN2O2/c1-2-3-4-5-6-7-8-11-10(13)9-12(14-11)15(16)17/h9,14H,2-8H2,1H3
InChIKeyHBJKVNXCTIRNHS-UHFFFAOYSA-N
MW303.20 g/mol
LogP4.59
Rot. Bonds8

About 3-bromo-5-nitro-2-octyl-1H-pyrrole

3-bromo-5-nitro-2-octyl-1H-pyrrole (PubChem CID 46179696) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 3-bromo-5-nitro-2-octyl-1H-pyrrole.

Molecular Properties

Compound Name3-bromo-5-nitro-2-octyl-1H-pyrrole
PubChem CID46179696
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name3-bromo-5-nitro-2-octyl-1H-pyrrole
SMILESCCCCCCCCc1[nH]c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H19BrN2O2/c1-2-3-4-5-6-7-8-11-10(13)9-12(14-11)15(16)17/h9,14H,2-8H2,1H3
InChIKeyHBJKVNXCTIRNHS-UHFFFAOYSA-N
XLogP4.59
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-2-octyl-1H-pyrrole?
The IUPAC name of 3-bromo-5-nitro-2-octyl-1H-pyrrole (CID 46179696) is 3-bromo-5-nitro-2-octyl-1H-pyrrole.
What is the SMILES notation for 3-bromo-5-nitro-2-octyl-1H-pyrrole?
The canonical SMILES for 3-bromo-5-nitro-2-octyl-1H-pyrrole is CCCCCCCCc1[nH]c([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-5-nitro-2-octyl-1H-pyrrole?
The InChIKey is HBJKVNXCTIRNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-2-3-4-5-6-7-8-11-10(13)9-12(14-11)15(16)17/h9,14H,2-8H2,1H3.
What are the key properties of 3-bromo-5-nitro-2-octyl-1H-pyrrole?
3-bromo-5-nitro-2-octyl-1H-pyrrole has a molecular weight of 303.20 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-2-octyl-1H-pyrrole is sourced from PubChem (CID 46179696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).