13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C19H18ClN3O2 — CID 59047052

IUPAC13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESO=[N+]([O-])c1cnc2c(c1)C=Cc1cc(Cl)ccc1C2C1CCNCC1
InChIInChI=1S/C19H18ClN3O2/c20-15-3-4-17-13(9-15)1-2-14-10-16(23(24)25)11-22-19(14)18(17)12-5-7-21-8-6-12/h1-4,9-12,18,21H,5-8H2
InChIKeyOCYFJTZIKMWLOY-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.26
Rot. Bonds2

About 13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 59047052) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59047052
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESO=[N+]([O-])c1cnc2c(c1)C=Cc1cc(Cl)ccc1C2C1CCNCC1
InChIInChI=1S/C19H18ClN3O2/c20-15-3-4-17-13(9-15)1-2-14-10-16(23(24)25)11-22-19(14)18(17)12-5-7-21-8-6-12/h1-4,9-12,18,21H,5-8H2
InChIKeyOCYFJTZIKMWLOY-UHFFFAOYSA-N
XLogP4.26
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.26
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59047052) is 13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is O=[N+]([O-])c1cnc2c(c1)C=Cc1cc(Cl)ccc1C2C1CCNCC1.
What is the InChIKey of 13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is OCYFJTZIKMWLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c20-15-3-4-17-13(9-15)1-2-14-10-16(23(24)25)11-22-19(14)18(17)12-5-7-21-8-6-12/h1-4,9-12,18,21H,5-8H2.
What are the key properties of 13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 355.83 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-6-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 59047052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).