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

C14H16BrN3O3 — CID 171626578

IUPAC9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane
SMILESCC.Cn1cc2c(n1)CCOc1c-2cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O3.C2H6/c1-15-6-9-8-4-7(13)5-11(16(17)18)12(8)19-3-2-10(9)14-15;1-2/h4-6H,2-3H2,1H3;1-2H3
InChIKeyITZNFVQUVFAPCJ-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.72
Rot. Bonds1

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

9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane (PubChem CID 171626578) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane.

Molecular Properties

Compound Name9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane
PubChem CID171626578
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane
SMILESCC.Cn1cc2c(n1)CCOc1c-2cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O3.C2H6/c1-15-6-9-8-4-7(13)5-11(16(17)18)12(8)19-3-2-10(9)14-15;1-2/h4-6H,2-3H2,1H3;1-2H3
InChIKeyITZNFVQUVFAPCJ-UHFFFAOYSA-N
XLogP3.72
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.72
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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Related Compounds

1-Methyl-3-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole
CID 163387317
1-Methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole
CID 175427876
4-bromo-5-(2-ethoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139490
{2-[2-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-nitro-phenoxy]-ethyl}-dimethyl-amine
CID 23139512
4-bromo-5-(2-isopropoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139521
1-(1-Ethoxyethyl)-3-(2-methoxy-3-nitrophenyl)pyrazole
CID 90135505
3-(2-Methoxy-3-nitrophenyl)-1-methylpyrazole
CID 90153799
2-methyl-6-nitro-4H-chromeno[4,3-c]pyrazole
CID 171626364
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-7-nitro-4,5-dihydro-3H-[1]benzoxepino[5,4-d]pyrazole
CID 171626433
9-Bromo-3-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazole
CID 171626502

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane?
The IUPAC name of 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane (CID 171626578) is 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane.
What is the SMILES notation for 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane?
The canonical SMILES for 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane is CC.Cn1cc2c(n1)CCOc1c-2cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane?
The InChIKey is ITZNFVQUVFAPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3.C2H6/c1-15-6-9-8-4-7(13)5-11(16(17)18)12(8)19-3-2-10(9)14-15;1-2/h4-6H,2-3H2,1H3;1-2H3.
What are the key properties of 9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane?
9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[4,5-c]pyrazole;ethane has a molecular weight of 354.20 g/mol, XLogP of 3.72, 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[4,5-c]pyrazole;ethane is sourced from PubChem (CID 171626578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).