3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate

C13H14BrN4O4- — CID 3710350

IUPAC3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
SMILESO=C([O-])C12CC3CC(C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2
InChIInChI=1S/C13H15BrN4O4/c14-10-15-11(18(21)22)16-17(10)13-4-7-1-8(5-13)3-12(2-7,6-13)9(19)20/h7-8H,1-6H2,(H,19,20)/p-1
InChIKeyDIYLKADNFMGZCX-UHFFFAOYSA-M
MW370.18 g/mol
LogP0.99
Rot. Bonds3

About 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate

3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate (PubChem CID 3710350) has the molecular formula C13H14BrN4O4- and a molecular weight of 370.18 g/mol. Its IUPAC name is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate.

Molecular Properties

Compound Name3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
PubChem CID3710350
Molecular FormulaC13H14BrN4O4-
Molecular Weight370.18 g/mol
Exact Mass369.02
IUPAC Name3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
SMILESO=C([O-])C12CC3CC(C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2
InChIInChI=1S/C13H15BrN4O4/c14-10-15-11(18(21)22)16-17(10)13-4-7-1-8(5-13)3-12(2-7,6-13)9(19)20/h7-8H,1-6H2,(H,19,20)/p-1
InChIKeyDIYLKADNFMGZCX-UHFFFAOYSA-M
XLogP0.99
TPSA113.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The IUPAC name of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate (CID 3710350) is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate.
What is the SMILES notation for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The canonical SMILES for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate is O=C([O-])C12CC3CC(C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2.
What is the InChIKey of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The InChIKey is DIYLKADNFMGZCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15BrN4O4/c14-10-15-11(18(21)22)16-17(10)13-4-7-1-8(5-13)3-12(2-7,6-13)9(19)20/h7-8H,1-6H2,(H,19,20)/p-1.
What are the key properties of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate has a molecular weight of 370.18 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate is sourced from PubChem (CID 3710350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).