3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C15H14N2O2 — CID 54922415

IUPAC3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C#CCN)ccc1N1C(=O)C2CC2C1=O
InChIInChI=1S/C15H14N2O2/c1-9-7-10(3-2-6-16)4-5-13(9)17-14(18)11-8-12(11)15(17)19/h4-5,7,11-12H,6,8,16H2,1H3
InChIKeySDQPWSGPZWPHKC-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.81
Rot. Bonds1

About 3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 54922415) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID54922415
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C#CCN)ccc1N1C(=O)C2CC2C1=O
InChIInChI=1S/C15H14N2O2/c1-9-7-10(3-2-6-16)4-5-13(9)17-14(18)11-8-12(11)15(17)19/h4-5,7,11-12H,6,8,16H2,1H3
InChIKeySDQPWSGPZWPHKC-UHFFFAOYSA-N
XLogP0.81
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 54922415) is 3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(C#CCN)ccc1N1C(=O)C2CC2C1=O.
What is the InChIKey of 3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is SDQPWSGPZWPHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-9-7-10(3-2-6-16)4-5-13(9)17-14(18)11-8-12(11)15(17)19/h4-5,7,11-12H,6,8,16H2,1H3.
What are the key properties of 3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 254.29 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 54922415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).