CID 100984976

C6H6BrNZn- — CID 100984976

IUPAC—
SMILESC=C1[CH]C=CC=N1.[Br-].[Zn]
InChIInChI=1S/C6H6N.BrH.Zn/c1-6-4-2-3-5-7-6;;/h2-5H,1H2;1H;/p-1
InChIKeyNSPAXVYYPVRVBS-UHFFFAOYSA-M
MW237.41 g/mol
LogP-1.65
Rot. Bonds

About CID 100984976

CID 100984976 (PubChem CID 100984976) has the molecular formula C6H6BrNZn- and a molecular weight of 237.41 g/mol.

Molecular Properties

Compound NameCID 100984976
PubChem CID100984976
Molecular FormulaC6H6BrNZn-
Molecular Weight237.41 g/mol
Exact Mass234.90
IUPAC Name—
SMILESC=C1[CH]C=CC=N1.[Br-].[Zn]
InChIInChI=1S/C6H6N.BrH.Zn/c1-6-4-2-3-5-7-6;;/h2-5H,1H2;1H;/p-1
InChIKeyNSPAXVYYPVRVBS-UHFFFAOYSA-M
XLogP-1.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 5-1.65
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 100984976?
The IUPAC name of CID 100984976 (CID 100984976) is not available.
What is the SMILES notation for CID 100984976?
The canonical SMILES for CID 100984976 is C=C1[CH]C=CC=N1.[Br-].[Zn].
What is the InChIKey of CID 100984976?
The InChIKey is NSPAXVYYPVRVBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N.BrH.Zn/c1-6-4-2-3-5-7-6;;/h2-5H,1H2;1H;/p-1.
What are the key properties of CID 100984976?
CID 100984976 has a molecular weight of 237.41 g/mol, XLogP of -1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100984976 is sourced from PubChem (CID 100984976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).