2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane

C14H23N5O2 — CID 19360710

IUPAC2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane
SMILESO=[N+]([O-])c1ccc(C2CNCCNCCNCCN2)cc1
InChIInChI=1S/C14H23N5O2/c20-19(21)13-3-1-12(2-4-13)14-11-17-8-7-15-5-6-16-9-10-18-14/h1-4,14-18H,5-11H2
InChIKeyMCSKGQUYEDMUHI-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.01
Rot. Bonds2

About 2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane

2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 19360710) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane
PubChem CID19360710
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane
SMILESO=[N+]([O-])c1ccc(C2CNCCNCCNCCN2)cc1
InChIInChI=1S/C14H23N5O2/c20-19(21)13-3-1-12(2-4-13)14-11-17-8-7-15-5-6-16-9-10-18-14/h1-4,14-18H,5-11H2
InChIKeyMCSKGQUYEDMUHI-UHFFFAOYSA-N
XLogP0.01
TPSA91.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane (CID 19360710) is 2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane is O=[N+]([O-])c1ccc(C2CNCCNCCNCCN2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is MCSKGQUYEDMUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c20-19(21)13-3-1-12(2-4-13)14-11-17-8-7-15-5-6-16-9-10-18-14/h1-4,14-18H,5-11H2.
What are the key properties of 2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane?
2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 293.37 g/mol, XLogP of 0.01, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 19360710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).