(4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone

C17H19N5O — CID 23453904

IUPAC(4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone
SMILESNNc1cc2c(nn1)CC1CCCC2N1C(=O)c1ccccc1
InChIInChI=1S/C17H19N5O/c18-19-16-10-13-14(20-21-16)9-12-7-4-8-15(13)22(12)17(23)11-5-2-1-3-6-11/h1-3,5-6,10,12,15H,4,7-9,18H2,(H,19,21)
InChIKeyFEOMIZZVZSSEMZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.05
Rot. Bonds2

About (4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone

(4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone (PubChem CID 23453904) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is (4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone
PubChem CID23453904
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name(4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone
SMILESNNc1cc2c(nn1)CC1CCCC2N1C(=O)c1ccccc1
InChIInChI=1S/C17H19N5O/c18-19-16-10-13-14(20-21-16)9-12-7-4-8-15(13)22(12)17(23)11-5-2-1-3-6-11/h1-3,5-6,10,12,15H,4,7-9,18H2,(H,19,21)
InChIKeyFEOMIZZVZSSEMZ-UHFFFAOYSA-N
XLogP2.05
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone?
The IUPAC name of (4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone (CID 23453904) is (4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone.
What is the SMILES notation for (4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone?
The canonical SMILES for (4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone is NNc1cc2c(nn1)CC1CCCC2N1C(=O)c1ccccc1.
What is the InChIKey of (4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone?
The InChIKey is FEOMIZZVZSSEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c18-19-16-10-13-14(20-21-16)9-12-7-4-8-15(13)22(12)17(23)11-5-2-1-3-6-11/h1-3,5-6,10,12,15H,4,7-9,18H2,(H,19,21).
What are the key properties of (4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone?
(4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone has a molecular weight of 309.37 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone is sourced from PubChem (CID 23453904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).