9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

C12H10BrN3O3 — CID 171626366

IUPAC9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESCn1cc2c(n1)-c1cc(Br)cc([N+](=O)[O-])c1OCC2
InChIInChI=1S/C12H10BrN3O3/c1-15-6-7-2-3-19-12-9(11(7)14-15)4-8(13)5-10(12)16(17)18/h4-6H,2-3H2,1H3
InChIKeyGKKXOIFVBLZLLB-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.69
Rot. Bonds1

About 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (PubChem CID 171626366) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.

Molecular Properties

Compound Name9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
PubChem CID171626366
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESCn1cc2c(n1)-c1cc(Br)cc([N+](=O)[O-])c1OCC2
InChIInChI=1S/C12H10BrN3O3/c1-15-6-7-2-3-19-12-9(11(7)14-15)4-8(13)5-10(12)16(17)18/h4-6H,2-3H2,1H3
InChIKeyGKKXOIFVBLZLLB-UHFFFAOYSA-N
XLogP2.69
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The IUPAC name of 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (CID 171626366) is 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.
What is the SMILES notation for 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The canonical SMILES for 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is Cn1cc2c(n1)-c1cc(Br)cc([N+](=O)[O-])c1OCC2.
What is the InChIKey of 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The InChIKey is GKKXOIFVBLZLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-15-6-7-2-3-19-12-9(11(7)14-15)4-8(13)5-10(12)16(17)18/h4-6H,2-3H2,1H3.
What are the key properties of 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole has a molecular weight of 324.13 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is sourced from PubChem (CID 171626366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).