7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole

C12H11N3O3 — CID 87810525

IUPAC7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(C2CC=CCC2)c2nonc12
InChIInChI=1S/C12H11N3O3/c16-15(17)10-7-6-9(8-4-2-1-3-5-8)11-12(10)14-18-13-11/h1-2,6-8H,3-5H2
InChIKeyNVBVMUTWABTCQJ-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.95
Rot. Bonds2

About 7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole

7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole (PubChem CID 87810525) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole
PubChem CID87810525
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(C2CC=CCC2)c2nonc12
InChIInChI=1S/C12H11N3O3/c16-15(17)10-7-6-9(8-4-2-1-3-5-8)11-12(10)14-18-13-11/h1-2,6-8H,3-5H2
InChIKeyNVBVMUTWABTCQJ-UHFFFAOYSA-N
XLogP2.95
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole (CID 87810525) is 7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(C2CC=CCC2)c2nonc12.
What is the InChIKey of 7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is NVBVMUTWABTCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-15(17)10-7-6-9(8-4-2-1-3-5-8)11-12(10)14-18-13-11/h1-2,6-8H,3-5H2.
What are the key properties of 7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole?
7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 245.24 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohex-3-en-1-yl-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 87810525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).