CID 24807134

C13H14BrN2O2 — CID 24807134

IUPAC—
SMILESO=c1[nH]c(=O)n(CCCC[C]2[CH][CH][CH][CH]2)cc1Br
InChIInChI=1S/C13H14BrN2O2/c14-11-9-16(13(18)15-12(11)17)8-4-3-7-10-5-1-2-6-10/h1-2,5-6,9H,3-4,7-8H2,(H,15,17,18)
InChIKeyNXWGFHLKBDKCTH-UHFFFAOYSA-N
MW310.17 g/mol
LogP1.87
Rot. Bonds5

About CID 24807134

CID 24807134 (PubChem CID 24807134) has the molecular formula C13H14BrN2O2 and a molecular weight of 310.17 g/mol.

Molecular Properties

Compound NameCID 24807134
PubChem CID24807134
Molecular FormulaC13H14BrN2O2
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name—
SMILESO=c1[nH]c(=O)n(CCCC[C]2[CH][CH][CH][CH]2)cc1Br
InChIInChI=1S/C13H14BrN2O2/c14-11-9-16(13(18)15-12(11)17)8-4-3-7-10-5-1-2-6-10/h1-2,5-6,9H,3-4,7-8H2,(H,15,17,18)
InChIKeyNXWGFHLKBDKCTH-UHFFFAOYSA-N
XLogP1.87
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 24807134?
The IUPAC name of CID 24807134 (CID 24807134) is not available.
What is the SMILES notation for CID 24807134?
The canonical SMILES for CID 24807134 is O=c1[nH]c(=O)n(CCCC[C]2[CH][CH][CH][CH]2)cc1Br.
What is the InChIKey of CID 24807134?
The InChIKey is NXWGFHLKBDKCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN2O2/c14-11-9-16(13(18)15-12(11)17)8-4-3-7-10-5-1-2-6-10/h1-2,5-6,9H,3-4,7-8H2,(H,15,17,18).
What are the key properties of CID 24807134?
CID 24807134 has a molecular weight of 310.17 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24807134 is sourced from PubChem (CID 24807134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).