CID 87084309

C9H17AlClNO+ — CID 87084309

IUPAC—
SMILESC=CCN(CC=C)CC=C.Cl.O=[Al].[H+]
InChIInChI=1S/C9H15N.Al.ClH.O/c1-4-7-10(8-5-2)9-6-3;;;/h4-6H,1-3,7-9H2;;1H;/p+1
InChIKeyRERQUBHOQIKKAF-UHFFFAOYSA-O
MW217.68 g/mol
LogP1.88
Rot. Bonds6

About CID 87084309

CID 87084309 (PubChem CID 87084309) has the molecular formula C9H17AlClNO+ and a molecular weight of 217.68 g/mol.

Molecular Properties

Compound NameCID 87084309
PubChem CID87084309
Molecular FormulaC9H17AlClNO+
Molecular Weight217.68 g/mol
Exact Mass217.08
IUPAC Name—
SMILESC=CCN(CC=C)CC=C.Cl.O=[Al].[H+]
InChIInChI=1S/C9H15N.Al.ClH.O/c1-4-7-10(8-5-2)9-6-3;;;/h4-6H,1-3,7-9H2;;1H;/p+1
InChIKeyRERQUBHOQIKKAF-UHFFFAOYSA-O
XLogP1.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87084309?
The IUPAC name of CID 87084309 (CID 87084309) is not available.
What is the SMILES notation for CID 87084309?
The canonical SMILES for CID 87084309 is C=CCN(CC=C)CC=C.Cl.O=[Al].[H+].
What is the InChIKey of CID 87084309?
The InChIKey is RERQUBHOQIKKAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N.Al.ClH.O/c1-4-7-10(8-5-2)9-6-3;;;/h4-6H,1-3,7-9H2;;1H;/p+1.
What are the key properties of CID 87084309?
CID 87084309 has a molecular weight of 217.68 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87084309 is sourced from PubChem (CID 87084309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).