5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole

C10H7BrN4O5 — CID 125493923

IUPAC5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole
SMILESCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1Oc1ccc(Br)cc1
InChIInChI=1S/C10H7BrN4O5/c1-13-10(20-7-4-2-6(11)3-5-7)8(14(16)17)9(12-13)15(18)19/h2-5H,1H3
InChIKeyHTCDSCOPLJVEJK-UHFFFAOYSA-N
MW343.09 g/mol
LogP2.79
Rot. Bonds4

About 5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole

5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole (PubChem CID 125493923) has the molecular formula C10H7BrN4O5 and a molecular weight of 343.09 g/mol. Its IUPAC name is 5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole.

Molecular Properties

Compound Name5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole
PubChem CID125493923
Molecular FormulaC10H7BrN4O5
Molecular Weight343.09 g/mol
Exact Mass341.96
IUPAC Name5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole
SMILESCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1Oc1ccc(Br)cc1
InChIInChI=1S/C10H7BrN4O5/c1-13-10(20-7-4-2-6(11)3-5-7)8(14(16)17)9(12-13)15(18)19/h2-5H,1H3
InChIKeyHTCDSCOPLJVEJK-UHFFFAOYSA-N
XLogP2.79
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.09
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole?
The IUPAC name of 5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole (CID 125493923) is 5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole.
What is the SMILES notation for 5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole?
The canonical SMILES for 5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole is Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1Oc1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole?
The InChIKey is HTCDSCOPLJVEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O5/c1-13-10(20-7-4-2-6(11)3-5-7)8(14(16)17)9(12-13)15(18)19/h2-5H,1H3.
What are the key properties of 5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole?
5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole has a molecular weight of 343.09 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenoxy)-1-methyl-3,4-dinitropyrazole is sourced from PubChem (CID 125493923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).