9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C19H11N3O2 — CID 118198067

IUPAC9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
SMILESO=[N+]([O-])c1cccc2c1c1ccccc1c1nc3ccccc3n21
InChIInChI=1S/C19H11N3O2/c23-22(24)17-11-5-10-16-18(17)12-6-1-2-7-13(12)19-20-14-8-3-4-9-15(14)21(16)19/h1-11H
InChIKeyDFFWEIOAJQFKCA-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.70
Rot. Bonds1

About 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 118198067) has the molecular formula C19H11N3O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
PubChem CID118198067
Molecular FormulaC19H11N3O2
Molecular Weight313.32 g/mol
Exact Mass313.09
IUPAC Name9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
SMILESO=[N+]([O-])c1cccc2c1c1ccccc1c1nc3ccccc3n21
InChIInChI=1S/C19H11N3O2/c23-22(24)17-11-5-10-16-18(17)12-6-1-2-7-13(12)19-20-14-8-3-4-9-15(14)21(16)19/h1-11H
InChIKeyDFFWEIOAJQFKCA-UHFFFAOYSA-N
XLogP4.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene with MolForge

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Related Compounds

14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-ol
CID 146639537
15,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 625090
9-ethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 118440323
9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 123182540
18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 166642637
9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 118440326
3,10-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11,13,15,18,20,22,24,26,28-tetradecaene
CID 139436188
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
1,5,9-trinitrotriphenylene
CID 86227277
2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene
CID 164734138
4-nitrophenanthrene
CID 139058403
CID 158880912
CID 158880912

Frequently Asked Questions

What is the IUPAC name of 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The IUPAC name of 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 118198067) is 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is O=[N+]([O-])c1cccc2c1c1ccccc1c1nc3ccccc3n21.
What is the InChIKey of 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The InChIKey is DFFWEIOAJQFKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O2/c23-22(24)17-11-5-10-16-18(17)12-6-1-2-7-13(12)19-20-14-8-3-4-9-15(14)21(16)19/h1-11H.
What are the key properties of 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 313.32 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 118198067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).