1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane

C15H19N3O2 — CID 623472

IUPAC1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane
SMILESO=[N+]([O-])c1ccc(C23CC4CN(CCN(C4)C2)C3)cc1
InChIInChI=1S/C15H19N3O2/c19-18(20)14-3-1-13(2-4-14)15-7-12-8-16(10-15)5-6-17(9-12)11-15/h1-4,12H,5-11H2
InChIKeyOAPJFGWANXKBJX-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.48
Rot. Bonds2

About 1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane

1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane (PubChem CID 623472) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane
PubChem CID623472
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane
SMILESO=[N+]([O-])c1ccc(C23CC4CN(CCN(C4)C2)C3)cc1
InChIInChI=1S/C15H19N3O2/c19-18(20)14-3-1-13(2-4-14)15-7-12-8-16(10-15)5-6-17(9-12)11-15/h1-4,12H,5-11H2
InChIKeyOAPJFGWANXKBJX-UHFFFAOYSA-N
XLogP1.48
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.48
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'}

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Related Compounds

(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
1-bromo-3-(4-nitrophenyl)adamantane
CID 2728842
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
CID 98146707
1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
CID 14787788
3-hydroxy-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid
CID 103193801
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
N-hydroxy-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
CID 71524758
1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one
CID 547088
N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine
CID 4764010
octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate
CID 139075544
(Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine
CID 6518445

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane?
The IUPAC name of 1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane (CID 623472) is 1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane.
What is the SMILES notation for 1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane?
The canonical SMILES for 1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane is O=[N+]([O-])c1ccc(C23CC4CN(CCN(C4)C2)C3)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane?
The InChIKey is OAPJFGWANXKBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c19-18(20)14-3-1-13(2-4-14)15-7-12-8-16(10-15)5-6-17(9-12)11-15/h1-4,12H,5-11H2.
What are the key properties of 1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane?
1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane has a molecular weight of 273.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane is sourced from PubChem (CID 623472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).