CID 10718080

C12H13Br3NO2 — CID 10718080

IUPAC—
SMILESCC[C@]1(C)O[C@H]1CN([O])c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H13Br3NO2/c1-3-12(2)10(18-12)6-16(17)11-8(14)4-7(13)5-9(11)15/h4-5,10H,3,6H2,1-2H3/t10-,12-/m0/s1
InChIKeyLCPXTWAYWJSNPQ-JQWIXIFHSA-N
MW442.95 g/mol
LogP4.69
Rot. Bonds4

About CID 10718080

CID 10718080 (PubChem CID 10718080) has the molecular formula C12H13Br3NO2 and a molecular weight of 442.95 g/mol.

Molecular Properties

Compound NameCID 10718080
PubChem CID10718080
Molecular FormulaC12H13Br3NO2
Molecular Weight442.95 g/mol
Exact Mass439.85
IUPAC Name—
SMILESCC[C@]1(C)O[C@H]1CN([O])c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H13Br3NO2/c1-3-12(2)10(18-12)6-16(17)11-8(14)4-7(13)5-9(11)15/h4-5,10H,3,6H2,1-2H3/t10-,12-/m0/s1
InChIKeyLCPXTWAYWJSNPQ-JQWIXIFHSA-N
XLogP4.69
TPSA35.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10718080?
The IUPAC name of CID 10718080 (CID 10718080) is not available.
What is the SMILES notation for CID 10718080?
The canonical SMILES for CID 10718080 is CC[C@]1(C)O[C@H]1CN([O])c1c(Br)cc(Br)cc1Br.
What is the InChIKey of CID 10718080?
The InChIKey is LCPXTWAYWJSNPQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H13Br3NO2/c1-3-12(2)10(18-12)6-16(17)11-8(14)4-7(13)5-9(11)15/h4-5,10H,3,6H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of CID 10718080?
CID 10718080 has a molecular weight of 442.95 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10718080 is sourced from PubChem (CID 10718080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).