CID 89294635

C12H7BBr2N2O — CID 89294635

IUPAC—
SMILES[B]c1c(OC)c(Br)cc2[nH]c3ncc(Br)cc3c12
InChIInChI=1S/C12H7BBr2N2O/c1-18-11-7(15)3-8-9(10(11)13)6-2-5(14)4-16-12(6)17-8/h2-4H,1H3,(H,16,17)
InChIKeyHGNHHTRHSFRDKY-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.04
Rot. Bonds1

About CID 89294635

CID 89294635 (PubChem CID 89294635) has the molecular formula C12H7BBr2N2O and a molecular weight of 365.82 g/mol.

Molecular Properties

Compound NameCID 89294635
PubChem CID89294635
Molecular FormulaC12H7BBr2N2O
Molecular Weight365.82 g/mol
Exact Mass363.90
IUPAC Name—
SMILES[B]c1c(OC)c(Br)cc2[nH]c3ncc(Br)cc3c12
InChIInChI=1S/C12H7BBr2N2O/c1-18-11-7(15)3-8-9(10(11)13)6-2-5(14)4-16-12(6)17-8/h2-4H,1H3,(H,16,17)
InChIKeyHGNHHTRHSFRDKY-UHFFFAOYSA-N
XLogP3.04
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 89294635?
The IUPAC name of CID 89294635 (CID 89294635) is not available.
What is the SMILES notation for CID 89294635?
The canonical SMILES for CID 89294635 is [B]c1c(OC)c(Br)cc2[nH]c3ncc(Br)cc3c12.
What is the InChIKey of CID 89294635?
The InChIKey is HGNHHTRHSFRDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BBr2N2O/c1-18-11-7(15)3-8-9(10(11)13)6-2-5(14)4-16-12(6)17-8/h2-4H,1H3,(H,16,17).
What are the key properties of CID 89294635?
CID 89294635 has a molecular weight of 365.82 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89294635 is sourced from PubChem (CID 89294635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).