5-nitro-2-propyl-1H-isoquinoline;hydrobromide

C12H15BrN2O2 — CID 173455950

IUPAC5-nitro-2-propyl-1H-isoquinoline;hydrobromide
SMILESBr.CCCN1C=Cc2c(cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14N2O2.BrH/c1-2-7-13-8-6-11-10(9-13)4-3-5-12(11)14(15)16;/h3-6,8H,2,7,9H2,1H3;1H
InChIKeyGUOAZEOREFJVQV-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.37
Rot. Bonds3

About 5-nitro-2-propyl-1H-isoquinoline;hydrobromide

5-nitro-2-propyl-1H-isoquinoline;hydrobromide (PubChem CID 173455950) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 5-nitro-2-propyl-1H-isoquinoline;hydrobromide.

Molecular Properties

Compound Name5-nitro-2-propyl-1H-isoquinoline;hydrobromide
PubChem CID173455950
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name5-nitro-2-propyl-1H-isoquinoline;hydrobromide
SMILESBr.CCCN1C=Cc2c(cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14N2O2.BrH/c1-2-7-13-8-6-11-10(9-13)4-3-5-12(11)14(15)16;/h3-6,8H,2,7,9H2,1H3;1H
InChIKeyGUOAZEOREFJVQV-UHFFFAOYSA-N
XLogP3.37
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 5-nitro-2-propyl-1H-isoquinoline;hydrobromide?
The IUPAC name of 5-nitro-2-propyl-1H-isoquinoline;hydrobromide (CID 173455950) is 5-nitro-2-propyl-1H-isoquinoline;hydrobromide.
What is the SMILES notation for 5-nitro-2-propyl-1H-isoquinoline;hydrobromide?
The canonical SMILES for 5-nitro-2-propyl-1H-isoquinoline;hydrobromide is Br.CCCN1C=Cc2c(cccc2[N+](=O)[O-])C1.
What is the InChIKey of 5-nitro-2-propyl-1H-isoquinoline;hydrobromide?
The InChIKey is GUOAZEOREFJVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.BrH/c1-2-7-13-8-6-11-10(9-13)4-3-5-12(11)14(15)16;/h3-6,8H,2,7,9H2,1H3;1H.
What are the key properties of 5-nitro-2-propyl-1H-isoquinoline;hydrobromide?
5-nitro-2-propyl-1H-isoquinoline;hydrobromide has a molecular weight of 299.17 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-propyl-1H-isoquinoline;hydrobromide is sourced from PubChem (CID 173455950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).