CID 163999461

C12H15AlN2 — CID 163999461

IUPAC—
SMILESCc1c(CCN)c2ccccc2n1C[Al]
InChIInChI=1S/C12H15N2.Al/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2;/h3-6H,2,7-8,13H2,1H3;
InChIKeyJDEIDBSGZMCHKD-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.58
Rot. Bonds3

About CID 163999461

CID 163999461 (PubChem CID 163999461) has the molecular formula C12H15AlN2 and a molecular weight of 214.25 g/mol.

Molecular Properties

Compound NameCID 163999461
PubChem CID163999461
Molecular FormulaC12H15AlN2
Molecular Weight214.25 g/mol
Exact Mass214.11
IUPAC Name—
SMILESCc1c(CCN)c2ccccc2n1C[Al]
InChIInChI=1S/C12H15N2.Al/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2;/h3-6H,2,7-8,13H2,1H3;
InChIKeyJDEIDBSGZMCHKD-UHFFFAOYSA-N
XLogP1.58
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163999461?
The IUPAC name of CID 163999461 (CID 163999461) is not available.
What is the SMILES notation for CID 163999461?
The canonical SMILES for CID 163999461 is Cc1c(CCN)c2ccccc2n1C[Al].
What is the InChIKey of CID 163999461?
The InChIKey is JDEIDBSGZMCHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2.Al/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2;/h3-6H,2,7-8,13H2,1H3;.
What are the key properties of CID 163999461?
CID 163999461 has a molecular weight of 214.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163999461 is sourced from PubChem (CID 163999461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).