(4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone

C14H16N4O3 — CID 750070

IUPAC(4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C14H16N4O3/c19-13(11-1-3-12(4-2-11)18(20)21)14-5-15-8-16(6-14)10-17(7-14)9-15/h1-4H,5-10H2
InChIKeyZDBYQPUKIMCPAB-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.58
Rot. Bonds3

About (4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone

(4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone (PubChem CID 750070) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone
PubChem CID750070
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C14H16N4O3/c19-13(11-1-3-12(4-2-11)18(20)21)14-5-15-8-16(6-14)10-17(7-14)9-15/h1-4H,5-10H2
InChIKeyZDBYQPUKIMCPAB-UHFFFAOYSA-N
XLogP0.58
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.58
H-Bond Donors ≤ 50
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 (4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone (CID 750070) is (4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)C12CN3CN(CN(C3)C1)C2.
What is the InChIKey of (4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
The InChIKey is ZDBYQPUKIMCPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(11-1-3-12(4-2-11)18(20)21)14-5-15-8-16(6-14)10-17(7-14)9-15/h1-4H,5-10H2.
What are the key properties of (4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
(4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone has a molecular weight of 288.31 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone is sourced from PubChem (CID 750070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).