12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene

C22H12N4O2 — CID 153304614

IUPAC12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene
SMILESO=[N+]([O-])c1cccc2c1-n1c3ccccc3c3cccc(c31)-c1nccnc1-2
InChIInChI=1S/C22H12N4O2/c27-26(28)18-10-4-8-16-20-19(23-11-12-24-20)15-7-3-6-14-13-5-1-2-9-17(13)25(21(14)15)22(16)18/h1-12H
InChIKeyJRHNHBVEAXJNGG-UHFFFAOYSA-N
MW364.36 g/mol
LogP5.13
Rot. Bonds1

About 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene

12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene (PubChem CID 153304614) has the molecular formula C22H12N4O2 and a molecular weight of 364.36 g/mol. Its IUPAC name is 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene
PubChem CID153304614
Molecular FormulaC22H12N4O2
Molecular Weight364.36 g/mol
Exact Mass364.10
IUPAC Name12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene
SMILESO=[N+]([O-])c1cccc2c1-n1c3ccccc3c3cccc(c31)-c1nccnc1-2
InChIInChI=1S/C22H12N4O2/c27-26(28)18-10-4-8-16-20-19(23-11-12-24-20)15-7-3-6-14-13-5-1-2-9-17(13)25(21(14)15)22(16)18/h1-12H
InChIKeyJRHNHBVEAXJNGG-UHFFFAOYSA-N
XLogP5.13
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
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 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene?
The IUPAC name of 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene (CID 153304614) is 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene is O=[N+]([O-])c1cccc2c1-n1c3ccccc3c3cccc(c31)-c1nccnc1-2.
What is the InChIKey of 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene?
The InChIKey is JRHNHBVEAXJNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4O2/c27-26(28)18-10-4-8-16-20-19(23-11-12-24-20)15-7-3-6-14-13-5-1-2-9-17(13)25(21(14)15)22(16)18/h1-12H.
What are the key properties of 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene?
12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene has a molecular weight of 364.36 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 153304614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).