(5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol

C18H18BrN3O4 — CID 176664792

IUPAC(5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol
SMILESO=[N+]([O-])c1ccc2c(C(O)c3ccc(Br)o3)nn(C3CCCCC3)c2c1
InChIInChI=1S/C18H18BrN3O4/c19-16-9-8-15(26-16)18(23)17-13-7-6-12(22(24)25)10-14(13)21(20-17)11-4-2-1-3-5-11/h6-11,18,23H,1-5H2
InChIKeyZSKXTCYJBOYHDG-UHFFFAOYSA-N
MW420.26 g/mol
LogP4.89
Rot. Bonds4

About (5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol

(5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol (PubChem CID 176664792) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol
PubChem CID176664792
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name(5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol
SMILESO=[N+]([O-])c1ccc2c(C(O)c3ccc(Br)o3)nn(C3CCCCC3)c2c1
InChIInChI=1S/C18H18BrN3O4/c19-16-9-8-15(26-16)18(23)17-13-7-6-12(22(24)25)10-14(13)21(20-17)11-4-2-1-3-5-11/h6-11,18,23H,1-5H2
InChIKeyZSKXTCYJBOYHDG-UHFFFAOYSA-N
XLogP4.89
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol?
The IUPAC name of (5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol (CID 176664792) is (5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol.
What is the SMILES notation for (5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol?
The canonical SMILES for (5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol is O=[N+]([O-])c1ccc2c(C(O)c3ccc(Br)o3)nn(C3CCCCC3)c2c1.
What is the InChIKey of (5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol?
The InChIKey is ZSKXTCYJBOYHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c19-16-9-8-15(26-16)18(23)17-13-7-6-12(22(24)25)10-14(13)21(20-17)11-4-2-1-3-5-11/h6-11,18,23H,1-5H2.
What are the key properties of (5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol?
(5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol has a molecular weight of 420.26 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanol is sourced from PubChem (CID 176664792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).