methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C17H12N6O6 — CID 136831056

About methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 136831056) has the molecular formula C17H12N6O6 and a molecular weight of 396.32 g/mol. Its IUPAC name is methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• PubChem CID: 136831056
• Molecular Formula: C17H12N6O6
• Molecular Weight: 396.32 g/mol
• Exact Mass: 396.08
• IUPAC Name: methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1
• InChI: InChI=1S/C17H12N6O6/c1-28-16(25)13-12(15(24)11-7-4-8-29-11)14(22-17(18-13)19-20-21-22)9-5-2-3-6-10(9)23(26)27/h2-8,14H,1H3,(H,18,19,21)/t14-/m0/s1
• InChIKey: NEECMDNNRDGRCB-AWEZNQCLSA-N
• XLogP: 1.50
• TPSA: 155.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.32
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The IUPAC name of methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 136831056) is methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The canonical SMILES for methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1.

What is the InChIKey of methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The InChIKey is NEECMDNNRDGRCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12N6O6/c1-28-16(25)13-12(15(24)11-7-4-8-29-11)14(22-17(18-13)19-20-21-22)9-5-2-3-6-10(9)23(26)27/h2-8,14H,1H3,(H,18,19,21)/t14-/m0/s1.

What are the key properties of methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 396.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 136831056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).