3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine

C15H17F2N5O3 — CID 155582078

IUPAC3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine
SMILESC=C(O)C(N)(F)F.O=[N+]([O-])c1ccc2c(N3CCCC3)nncc2c1
InChIInChI=1S/C12H12N4O2.C3H5F2NO/c17-16(18)10-3-4-11-9(7-10)8-13-14-12(11)15-5-1-2-6-15;1-2(7)3(4,5)6/h3-4,7-8H,1-2,5-6H2;7H,1,6H2
InChIKeyLDMWTDWOGDLPPE-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.75
Rot. Bonds3

About 3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine

3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine (PubChem CID 155582078) has the molecular formula C15H17F2N5O3 and a molecular weight of 353.33 g/mol. Its IUPAC name is 3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine.

Molecular Properties

Compound Name3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine
PubChem CID155582078
Molecular FormulaC15H17F2N5O3
Molecular Weight353.33 g/mol
Exact Mass353.13
IUPAC Name3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine
SMILESC=C(O)C(N)(F)F.O=[N+]([O-])c1ccc2c(N3CCCC3)nncc2c1
InChIInChI=1S/C12H12N4O2.C3H5F2NO/c17-16(18)10-3-4-11-9(7-10)8-13-14-12(11)15-5-1-2-6-15;1-2(7)3(4,5)6/h3-4,7-8H,1-2,5-6H2;7H,1,6H2
InChIKeyLDMWTDWOGDLPPE-UHFFFAOYSA-N
XLogP2.75
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine?
The IUPAC name of 3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine (CID 155582078) is 3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine.
What is the SMILES notation for 3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine?
The canonical SMILES for 3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine is C=C(O)C(N)(F)F.O=[N+]([O-])c1ccc2c(N3CCCC3)nncc2c1.
What is the InChIKey of 3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine?
The InChIKey is LDMWTDWOGDLPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2.C3H5F2NO/c17-16(18)10-3-4-11-9(7-10)8-13-14-12(11)15-5-1-2-6-15;1-2(7)3(4,5)6/h3-4,7-8H,1-2,5-6H2;7H,1,6H2.
What are the key properties of 3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine?
3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine has a molecular weight of 353.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine is sourced from PubChem (CID 155582078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).