methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate

C14H18N4O4 — CID 98117738

IUPACmethyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C14H18N4O4/c1-22-11(19)13-3-9-2-10(4-13)6-14(5-9,7-13)17-8-15-12(16-17)18(20)21/h8-10H,2-7H2,1H3/t9-,10-,13?,14?/m0/s1
InChIKeyLNUFRLMDAUPATR-MBFGLIKCSA-N
MW306.32 g/mol
LogP1.65
Rot. Bonds3

About methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate

methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate (PubChem CID 98117738) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
PubChem CID98117738
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Namemethyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C14H18N4O4/c1-22-11(19)13-3-9-2-10(4-13)6-14(5-9,7-13)17-8-15-12(16-17)18(20)21/h8-10H,2-7H2,1H3/t9-,10-,13?,14?/m0/s1
InChIKeyLNUFRLMDAUPATR-MBFGLIKCSA-N
XLogP1.65
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.65
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 methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The IUPAC name of methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate (CID 98117738) is methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate.
What is the SMILES notation for methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The canonical SMILES for methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate is COC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2.
What is the InChIKey of methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The InChIKey is LNUFRLMDAUPATR-MBFGLIKCSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-22-11(19)13-3-9-2-10(4-13)6-14(5-9,7-13)17-8-15-12(16-17)18(20)21/h8-10H,2-7H2,1H3/t9-,10-,13?,14?/m0/s1.
What are the key properties of methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate?
methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7S)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylate is sourced from PubChem (CID 98117738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).