(8-bromo-1-nitrooctan-2-yl)benzene

C14H20BrNO2 — CID 86177382

IUPAC(8-bromo-1-nitrooctan-2-yl)benzene
SMILESO=[N+]([O-])CC(CCCCCCBr)c1ccccc1
InChIInChI=1S/C14H20BrNO2/c15-11-7-2-1-4-10-14(12-16(17)18)13-8-5-3-6-9-13/h3,5-6,8-9,14H,1-2,4,7,10-12H2
InChIKeyKWPBUONNVUJNJH-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.39
Rot. Bonds9

About (8-bromo-1-nitrooctan-2-yl)benzene

(8-bromo-1-nitrooctan-2-yl)benzene (PubChem CID 86177382) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is (8-bromo-1-nitrooctan-2-yl)benzene.

Molecular Properties

Compound Name(8-bromo-1-nitrooctan-2-yl)benzene
PubChem CID86177382
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(8-bromo-1-nitrooctan-2-yl)benzene
SMILESO=[N+]([O-])CC(CCCCCCBr)c1ccccc1
InChIInChI=1S/C14H20BrNO2/c15-11-7-2-1-4-10-14(12-16(17)18)13-8-5-3-6-9-13/h3,5-6,8-9,14H,1-2,4,7,10-12H2
InChIKeyKWPBUONNVUJNJH-UHFFFAOYSA-N
XLogP4.39
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(2-Nitro-1-phenylpropyl)benzene
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(2-Nitrobutyl)benzene
CID 12328616
1-Nitro-3-phenylpropane
CID 562333
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Frequently Asked Questions

What is the IUPAC name of (8-bromo-1-nitrooctan-2-yl)benzene?
The IUPAC name of (8-bromo-1-nitrooctan-2-yl)benzene (CID 86177382) is (8-bromo-1-nitrooctan-2-yl)benzene.
What is the SMILES notation for (8-bromo-1-nitrooctan-2-yl)benzene?
The canonical SMILES for (8-bromo-1-nitrooctan-2-yl)benzene is O=[N+]([O-])CC(CCCCCCBr)c1ccccc1.
What is the InChIKey of (8-bromo-1-nitrooctan-2-yl)benzene?
The InChIKey is KWPBUONNVUJNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c15-11-7-2-1-4-10-14(12-16(17)18)13-8-5-3-6-9-13/h3,5-6,8-9,14H,1-2,4,7,10-12H2.
What are the key properties of (8-bromo-1-nitrooctan-2-yl)benzene?
(8-bromo-1-nitrooctan-2-yl)benzene has a molecular weight of 314.22 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-1-nitrooctan-2-yl)benzene is sourced from PubChem (CID 86177382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).