CID 88620951

C13H8BrKN — CID 88620951

IUPAC—
SMILESBrc1ccc2cc3ccccc3nc2c1.[K]
InChIInChI=1S/C13H8BrN.K/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11;/h1-8H;
InChIKeyCIYQLNREGSHBRW-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.77
Rot. Bonds

About CID 88620951

CID 88620951 (PubChem CID 88620951) has the molecular formula C13H8BrKN and a molecular weight of 297.22 g/mol.

Molecular Properties

Compound NameCID 88620951
PubChem CID88620951
Molecular FormulaC13H8BrKN
Molecular Weight297.22 g/mol
Exact Mass295.95
IUPAC Name—
SMILESBrc1ccc2cc3ccccc3nc2c1.[K]
InChIInChI=1S/C13H8BrN.K/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11;/h1-8H;
InChIKeyCIYQLNREGSHBRW-UHFFFAOYSA-N
XLogP3.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

potassium;3-bromoacridine;hydride
CID 173393779
acridine
CID 21226281
acridine;methane
CID 21324126
acridine;iron
CID 158030240
acridine;sulfane
CID 159134653
acridine;dihydrate
CID 172843020
acridine;argon
CID 157415582
benzo[b]acridine
CID 6451416
acridine;ethane
CID 123684759
acridine;acridine-3,6-diamine
CID 21276006
N,N-dimethylacridin-3-amine
CID 15294363
2-bromonaphthalene
CID 50940586

Frequently Asked Questions

What is the IUPAC name of CID 88620951?
The IUPAC name of CID 88620951 (CID 88620951) is not available.
What is the SMILES notation for CID 88620951?
The canonical SMILES for CID 88620951 is Brc1ccc2cc3ccccc3nc2c1.[K].
What is the InChIKey of CID 88620951?
The InChIKey is CIYQLNREGSHBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN.K/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11;/h1-8H;.
What are the key properties of CID 88620951?
CID 88620951 has a molecular weight of 297.22 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88620951 is sourced from PubChem (CID 88620951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).