4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C10H13N5O — CID 91386863

IUPAC4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILES[N-]=[N+]=NCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C10H13N5O/c11-15-12-6-5-9-7-3-1-2-4-8(7)10(16)14-13-9/h1-6H2,(H,14,16)
InChIKeyCYLQRVNTNALQSX-UHFFFAOYSA-N
MW219.25 g/mol
LogP1.50
Rot. Bonds3

About 4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 91386863) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is 4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID91386863
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILES[N-]=[N+]=NCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C10H13N5O/c11-15-12-6-5-9-7-3-1-2-4-8(7)10(16)14-13-9/h1-6H2,(H,14,16)
InChIKeyCYLQRVNTNALQSX-UHFFFAOYSA-N
XLogP1.50
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 91386863) is 4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one is [N-]=[N+]=NCCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of 4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is CYLQRVNTNALQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O/c11-15-12-6-5-9-7-3-1-2-4-8(7)10(16)14-13-9/h1-6H2,(H,14,16).
What are the key properties of 4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 219.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 91386863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).