CID 89035769

C13H7BBrNO — CID 89035769

IUPAC—
SMILES[B]c1ccc2oc(-c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C13H7BBrNO/c14-9-3-6-12-11(7-9)16-13(17-12)8-1-4-10(15)5-2-8/h1-7H
InChIKeyHNLYXVHVQHRWNM-UHFFFAOYSA-N
MW283.92 g/mol
LogP3.05
Rot. Bonds1

About CID 89035769

CID 89035769 (PubChem CID 89035769) has the molecular formula C13H7BBrNO and a molecular weight of 283.92 g/mol.

Molecular Properties

Compound NameCID 89035769
PubChem CID89035769
Molecular FormulaC13H7BBrNO
Molecular Weight283.92 g/mol
Exact Mass282.98
IUPAC Name—
SMILES[B]c1ccc2oc(-c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C13H7BBrNO/c14-9-3-6-12-11(7-9)16-13(17-12)8-1-4-10(15)5-2-8/h1-7H
InChIKeyHNLYXVHVQHRWNM-UHFFFAOYSA-N
XLogP3.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.92
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]methanol
CID 83949668
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
2-(4-bromophenyl)-6-chloro-1,3-benzoxazole
CID 53497105
2-(4-bromophenyl)-6-iodo-1,3-benzoxazole
CID 172702567
5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine
CID 114003786
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168603247
6-[4-(4-bromophenyl)phenyl]-2-phenyl-1,3-benzoxazole
CID 170716750
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 9203602
CID 89212359
CID 89212359
5-bromo-2-(2,3-dihydro-1H-isoindol-5-yl)-1,3-benzoxazole
CID 103999577
4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228619

Frequently Asked Questions

What is the IUPAC name of CID 89035769?
The IUPAC name of CID 89035769 (CID 89035769) is not available.
What is the SMILES notation for CID 89035769?
The canonical SMILES for CID 89035769 is [B]c1ccc2oc(-c3ccc(Br)cc3)nc2c1.
What is the InChIKey of CID 89035769?
The InChIKey is HNLYXVHVQHRWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BBrNO/c14-9-3-6-12-11(7-9)16-13(17-12)8-1-4-10(15)5-2-8/h1-7H.
What are the key properties of CID 89035769?
CID 89035769 has a molecular weight of 283.92 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89035769 is sourced from PubChem (CID 89035769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).