22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene

C20H11N5O2 — CID 102326905

IUPAC22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene
SMILESO=[N+]([O-])c1c2[nH]c3c1cc1cc/c(n13)=C/C1=N/C(=C\C3=N/C(=C\2)C=C3)C=C1
InChIInChI=1S/C20H11N5O2/c26-25(27)19-17-10-16-6-5-15-8-13-3-1-11(21-13)7-12-2-4-14(22-12)9-18(19)23-20(17)24(15)16/h1-10,23H/b11-7-,14-9-,15-8-
InChIKeyOLYJKEHEDVRALD-WUNWFQNQSA-N
MW353.34 g/mol
LogP3.09
Rot. Bonds1

About 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene

22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene (PubChem CID 102326905) has the molecular formula C20H11N5O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene.

Molecular Properties

Compound Name22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene
PubChem CID102326905
Molecular FormulaC20H11N5O2
Molecular Weight353.34 g/mol
Exact Mass353.09
IUPAC Name22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene
SMILESO=[N+]([O-])c1c2[nH]c3c1cc1cc/c(n13)=C/C1=N/C(=C\C3=N/C(=C\2)C=C3)C=C1
InChIInChI=1S/C20H11N5O2/c26-25(27)19-17-10-16-6-5-15-8-13-3-1-11(21-13)7-12-2-4-14(22-12)9-18(19)23-20(17)24(15)16/h1-10,23H/b11-7-,14-9-,15-8-
InChIKeyOLYJKEHEDVRALD-WUNWFQNQSA-N
XLogP3.09
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
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'}

Analyze 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene?
The IUPAC name of 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene (CID 102326905) is 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene.
What is the SMILES notation for 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene?
The canonical SMILES for 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene is O=[N+]([O-])c1c2[nH]c3c1cc1cc/c(n13)=C/C1=N/C(=C\C3=N/C(=C\2)C=C3)C=C1.
What is the InChIKey of 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene?
The InChIKey is OLYJKEHEDVRALD-WUNWFQNQSA-N. The full InChI is InChI=1S/C20H11N5O2/c26-25(27)19-17-10-16-6-5-15-8-13-3-1-11(21-13)7-12-2-4-14(22-12)9-18(19)23-20(17)24(15)16/h1-10,23H/b11-7-,14-9-,15-8-.
What are the key properties of 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene?
22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene has a molecular weight of 353.34 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene is sourced from PubChem (CID 102326905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).