2-[1-(nitromethyl)cyclohexyl]benzotriazole

C13H16N4O2 — CID 3807810

IUPAC2-[1-(nitromethyl)cyclohexyl]benzotriazole
SMILESO=[N+]([O-])CC1(n2nc3ccccc3n2)CCCCC1
InChIInChI=1S/C13H16N4O2/c18-16(19)10-13(8-4-1-5-9-13)17-14-11-6-2-3-7-12(11)15-17/h2-3,6-7H,1,4-5,8-10H2
InChIKeyGCKGVLCHRXLVRD-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.37
Rot. Bonds3

About 2-[1-(nitromethyl)cyclohexyl]benzotriazole

2-[1-(nitromethyl)cyclohexyl]benzotriazole (PubChem CID 3807810) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[1-(nitromethyl)cyclohexyl]benzotriazole.

Molecular Properties

Compound Name2-[1-(nitromethyl)cyclohexyl]benzotriazole
PubChem CID3807810
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[1-(nitromethyl)cyclohexyl]benzotriazole
SMILESO=[N+]([O-])CC1(n2nc3ccccc3n2)CCCCC1
InChIInChI=1S/C13H16N4O2/c18-16(19)10-13(8-4-1-5-9-13)17-14-11-6-2-3-7-12(11)15-17/h2-3,6-7H,1,4-5,8-10H2
InChIKeyGCKGVLCHRXLVRD-UHFFFAOYSA-N
XLogP2.37
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.37
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 2-[1-(nitromethyl)cyclohexyl]benzotriazole?
The IUPAC name of 2-[1-(nitromethyl)cyclohexyl]benzotriazole (CID 3807810) is 2-[1-(nitromethyl)cyclohexyl]benzotriazole.
What is the SMILES notation for 2-[1-(nitromethyl)cyclohexyl]benzotriazole?
The canonical SMILES for 2-[1-(nitromethyl)cyclohexyl]benzotriazole is O=[N+]([O-])CC1(n2nc3ccccc3n2)CCCCC1.
What is the InChIKey of 2-[1-(nitromethyl)cyclohexyl]benzotriazole?
The InChIKey is GCKGVLCHRXLVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-16(19)10-13(8-4-1-5-9-13)17-14-11-6-2-3-7-12(11)15-17/h2-3,6-7H,1,4-5,8-10H2.
What are the key properties of 2-[1-(nitromethyl)cyclohexyl]benzotriazole?
2-[1-(nitromethyl)cyclohexyl]benzotriazole has a molecular weight of 260.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(nitromethyl)cyclohexyl]benzotriazole is sourced from PubChem (CID 3807810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).