N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine

C17H14N4O2 — CID 4145123

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine
SMILESC(=NNc1nncc2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N4O2/c1-2-4-14-13(3-1)11-19-21-17(14)20-18-10-12-5-6-15-16(9-12)23-8-7-22-15/h1-6,9-11H,7-8H2,(H,20,21)
InChIKeyWDEUGQIBWMHLMV-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.85
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine (PubChem CID 4145123) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine
PubChem CID4145123
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine
SMILESC(=NNc1nncc2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N4O2/c1-2-4-14-13(3-1)11-19-21-17(14)20-18-10-12-5-6-15-16(9-12)23-8-7-22-15/h1-6,9-11H,7-8H2,(H,20,21)
InChIKeyWDEUGQIBWMHLMV-UHFFFAOYSA-N
XLogP2.85
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine (CID 4145123) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine is C(=NNc1nncc2ccccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine?
The InChIKey is WDEUGQIBWMHLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-2-4-14-13(3-1)11-19-21-17(14)20-18-10-12-5-6-15-16(9-12)23-8-7-22-15/h1-6,9-11H,7-8H2,(H,20,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine has a molecular weight of 306.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)phthalazin-1-amine is sourced from PubChem (CID 4145123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).