9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole

C11H8BrN3O3 — CID 171626433

IUPAC9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole
SMILESO=[N+]([O-])c1cc(Br)cc2c1OCCc1[nH]ncc1-2
InChIInChI=1S/C11H8BrN3O3/c12-6-3-7-8-5-13-14-9(8)1-2-18-11(7)10(4-6)15(16)17/h3-5H,1-2H2,(H,13,14)
InChIKeyMEZXKXLJPRVQPC-UHFFFAOYSA-N
MW310.11 g/mol
LogP2.68
Rot. Bonds1

About 9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole

9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole (PubChem CID 171626433) has the molecular formula C11H8BrN3O3 and a molecular weight of 310.11 g/mol. Its IUPAC name is 9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole.

Molecular Properties

Compound Name9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole
PubChem CID171626433
Molecular FormulaC11H8BrN3O3
Molecular Weight310.11 g/mol
Exact Mass308.97
IUPAC Name9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole
SMILESO=[N+]([O-])c1cc(Br)cc2c1OCCc1[nH]ncc1-2
InChIInChI=1S/C11H8BrN3O3/c12-6-3-7-8-5-13-14-9(8)1-2-18-11(7)10(4-6)15(16)17/h3-5H,1-2H2,(H,13,14)
InChIKeyMEZXKXLJPRVQPC-UHFFFAOYSA-N
XLogP2.68
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 163387721
5-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 175427891
9-bromo-4,5-dihydro-2H-6-oxa-1,2-diaza-benzo[e]azulene
CID 58204323
5-(3-nitro-2-phenylmethoxyphenyl)-1H-pyrazole
CID 152363853
9-Bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
CID 171626366
9-Bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole
CID 171626423
9-Bromo-3-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazole
CID 171626502
9-Bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane
CID 171626578

Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole?
The IUPAC name of 9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole (CID 171626433) is 9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole.
What is the SMILES notation for 9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole?
The canonical SMILES for 9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole is O=[N+]([O-])c1cc(Br)cc2c1OCCc1[nH]ncc1-2.
What is the InChIKey of 9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole?
The InChIKey is MEZXKXLJPRVQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3/c12-6-3-7-8-5-13-14-9(8)1-2-18-11(7)10(4-6)15(16)17/h3-5H,1-2H2,(H,13,14).
What are the key properties of 9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole?
9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole has a molecular weight of 310.11 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole is sourced from PubChem (CID 171626433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).