CID 101453034

C5H12BrNZn- — CID 101453034

IUPAC—
SMILES[Br-].[CH2]CCN(C)C.[Zn]
InChIInChI=1S/C5H12N.BrH.Zn/c1-4-5-6(2)3;;/h1,4-5H2,2-3H3;1H;/p-1
InChIKeyGFLYSDRDWZPZRC-UHFFFAOYSA-M
MW231.45 g/mol
LogP-2.23
Rot. Bonds2

About CID 101453034

CID 101453034 (PubChem CID 101453034) has the molecular formula C5H12BrNZn- and a molecular weight of 231.45 g/mol.

Molecular Properties

Compound NameCID 101453034
PubChem CID101453034
Molecular FormulaC5H12BrNZn-
Molecular Weight231.45 g/mol
Exact Mass228.95
IUPAC Name—
SMILES[Br-].[CH2]CCN(C)C.[Zn]
InChIInChI=1S/C5H12N.BrH.Zn/c1-4-5-6(2)3;;/h1,4-5H2,2-3H3;1H;/p-1
InChIKeyGFLYSDRDWZPZRC-UHFFFAOYSA-M
XLogP-2.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 5-2.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101453034?
The IUPAC name of CID 101453034 (CID 101453034) is not available.
What is the SMILES notation for CID 101453034?
The canonical SMILES for CID 101453034 is [Br-].[CH2]CCN(C)C.[Zn].
What is the InChIKey of CID 101453034?
The InChIKey is GFLYSDRDWZPZRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12N.BrH.Zn/c1-4-5-6(2)3;;/h1,4-5H2,2-3H3;1H;/p-1.
What are the key properties of CID 101453034?
CID 101453034 has a molecular weight of 231.45 g/mol, XLogP of -2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101453034 is sourced from PubChem (CID 101453034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).