1-cycloheptyloxy-6-nitrobenzotriazole

C13H16N4O3 — CID 12826436

IUPAC1-cycloheptyloxy-6-nitrobenzotriazole
SMILESO=[N+]([O-])c1ccc2nnn(OC3CCCCCC3)c2c1
InChIInChI=1S/C13H16N4O3/c18-17(19)10-7-8-12-13(9-10)16(15-14-12)20-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2
InChIKeyXPQNHFZXOGAXFT-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.49
Rot. Bonds3

About 1-cycloheptyloxy-6-nitrobenzotriazole

1-cycloheptyloxy-6-nitrobenzotriazole (PubChem CID 12826436) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-cycloheptyloxy-6-nitrobenzotriazole.

Molecular Properties

Compound Name1-cycloheptyloxy-6-nitrobenzotriazole
PubChem CID12826436
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name1-cycloheptyloxy-6-nitrobenzotriazole
SMILESO=[N+]([O-])c1ccc2nnn(OC3CCCCCC3)c2c1
InChIInChI=1S/C13H16N4O3/c18-17(19)10-7-8-12-13(9-10)16(15-14-12)20-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2
InChIKeyXPQNHFZXOGAXFT-UHFFFAOYSA-N
XLogP2.49
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
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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Related Compounds

6-nitro-1-propan-2-yloxybenzotriazole
CID 155766313
1-(chloromethyl)-6-nitrobenzotriazole
CID 134294818
5-nitro-1-(oxan-2-yl)benzotriazole
CID 15147635
1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone
CID 7272313
2-cyclohexyloxy-5-nitrobenzonitrile
CID 22227856
2-chloro-5-nitrobenzotriazole
CID 142674252
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 46496939
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 3979689
N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711471
[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
CID 82928848
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyloxy-6-nitrobenzotriazole?
The IUPAC name of 1-cycloheptyloxy-6-nitrobenzotriazole (CID 12826436) is 1-cycloheptyloxy-6-nitrobenzotriazole.
What is the SMILES notation for 1-cycloheptyloxy-6-nitrobenzotriazole?
The canonical SMILES for 1-cycloheptyloxy-6-nitrobenzotriazole is O=[N+]([O-])c1ccc2nnn(OC3CCCCCC3)c2c1.
What is the InChIKey of 1-cycloheptyloxy-6-nitrobenzotriazole?
The InChIKey is XPQNHFZXOGAXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c18-17(19)10-7-8-12-13(9-10)16(15-14-12)20-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2.
What are the key properties of 1-cycloheptyloxy-6-nitrobenzotriazole?
1-cycloheptyloxy-6-nitrobenzotriazole has a molecular weight of 276.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyloxy-6-nitrobenzotriazole is sourced from PubChem (CID 12826436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).