CID 171103532

C5H4AlNO2 — CID 171103532

IUPAC—
SMILESC=C1CC(=O)N([Al])C1=O
InChIInChI=1S/C5H5NO2.Al/c1-3-2-4(7)6-5(3)8;/h1-2H2,(H,6,7,8);/q;+1/p-1
InChIKeyZBGZYECWLNKGJT-UHFFFAOYSA-M
MW137.07 g/mol
LogP-0.62
Rot. Bonds

About CID 171103532

CID 171103532 (PubChem CID 171103532) has the molecular formula C5H4AlNO2 and a molecular weight of 137.07 g/mol.

Molecular Properties

Compound NameCID 171103532
PubChem CID171103532
Molecular FormulaC5H4AlNO2
Molecular Weight137.07 g/mol
Exact Mass137.01
IUPAC Name—
SMILESC=C1CC(=O)N([Al])C1=O
InChIInChI=1S/C5H5NO2.Al/c1-3-2-4(7)6-5(3)8;/h1-2H2,(H,6,7,8);/q;+1/p-1
InChIKeyZBGZYECWLNKGJT-UHFFFAOYSA-M
XLogP-0.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.07
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171103532?
The IUPAC name of CID 171103532 (CID 171103532) is not available.
What is the SMILES notation for CID 171103532?
The canonical SMILES for CID 171103532 is C=C1CC(=O)N([Al])C1=O.
What is the InChIKey of CID 171103532?
The InChIKey is ZBGZYECWLNKGJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5NO2.Al/c1-3-2-4(7)6-5(3)8;/h1-2H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of CID 171103532?
CID 171103532 has a molecular weight of 137.07 g/mol, XLogP of -0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171103532 is sourced from PubChem (CID 171103532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).