1-(4-bromoheptyl)-2-nitrobenzene

C13H18BrNO2 — CID 55219833

IUPAC1-(4-bromoheptyl)-2-nitrobenzene
SMILESCCCC(Br)CCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO2/c1-2-6-12(14)9-5-8-11-7-3-4-10-13(11)15(16)17/h3-4,7,10,12H,2,5-6,8-9H2,1H3
InChIKeyXKWBUYHWEWJSDB-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.48
Rot. Bonds7

About 1-(4-bromoheptyl)-2-nitrobenzene

1-(4-bromoheptyl)-2-nitrobenzene (PubChem CID 55219833) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(4-bromoheptyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromoheptyl)-2-nitrobenzene
PubChem CID55219833
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-(4-bromoheptyl)-2-nitrobenzene
SMILESCCCC(Br)CCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO2/c1-2-6-12(14)9-5-8-11-7-3-4-10-13(11)15(16)17/h3-4,7,10,12H,2,5-6,8-9H2,1H3
InChIKeyXKWBUYHWEWJSDB-UHFFFAOYSA-N
XLogP4.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

1-(4-bromo-5-methoxypentyl)-2-nitrobenzene
CID 63063168
1-(2-bromodecyl)-2-nitrobenzene
CID 65428547
1-(2-nitrophenyl)heptan-4-one
CID 63061957
N-ethyl-2-methyl-6-(2-nitrophenyl)hexan-3-amine
CID 63063846
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
3-(2-nitrophenyl)propan-1-amine
CID 15715793
1-(2-methylheptyl)-2-nitrobenzene
CID 170184203
1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
CID 63017424
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
1-(2-nitrophenyl)nonan-2-amine
CID 61078660
1-cyclopropyl-N-methyl-4-(2-nitrophenyl)butan-1-amine
CID 63355466

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoheptyl)-2-nitrobenzene?
The IUPAC name of 1-(4-bromoheptyl)-2-nitrobenzene (CID 55219833) is 1-(4-bromoheptyl)-2-nitrobenzene.
What is the SMILES notation for 1-(4-bromoheptyl)-2-nitrobenzene?
The canonical SMILES for 1-(4-bromoheptyl)-2-nitrobenzene is CCCC(Br)CCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromoheptyl)-2-nitrobenzene?
The InChIKey is XKWBUYHWEWJSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-2-6-12(14)9-5-8-11-7-3-4-10-13(11)15(16)17/h3-4,7,10,12H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(4-bromoheptyl)-2-nitrobenzene?
1-(4-bromoheptyl)-2-nitrobenzene has a molecular weight of 300.20 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoheptyl)-2-nitrobenzene is sourced from PubChem (CID 55219833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).