2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene

C11H13BrClNO3 — CID 63745496

IUPAC2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene
SMILESCOCC(Br)CCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrClNO3/c1-17-7-8(12)5-6-9-10(13)3-2-4-11(9)14(15)16/h2-4,8H,5-7H2,1H3
InChIKeyHNDIUMCRAZWRKT-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.59
Rot. Bonds6

About 2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene

2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene (PubChem CID 63745496) has the molecular formula C11H13BrClNO3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene.

Molecular Properties

Compound Name2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene
PubChem CID63745496
Molecular FormulaC11H13BrClNO3
Molecular Weight322.59 g/mol
Exact Mass320.98
IUPAC Name2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene
SMILESCOCC(Br)CCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrClNO3/c1-17-7-8(12)5-6-9-10(13)3-2-4-11(9)14(15)16/h2-4,8H,5-7H2,1H3
InChIKeyHNDIUMCRAZWRKT-UHFFFAOYSA-N
XLogP3.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene?
The IUPAC name of 2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene (CID 63745496) is 2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene.
What is the SMILES notation for 2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene?
The canonical SMILES for 2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene is COCC(Br)CCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene?
The InChIKey is HNDIUMCRAZWRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO3/c1-17-7-8(12)5-6-9-10(13)3-2-4-11(9)14(15)16/h2-4,8H,5-7H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene?
2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene has a molecular weight of 322.59 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene is sourced from PubChem (CID 63745496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).