4-bromo-1-but-3-enoxy-2-nitrobenzene

C10H10BrNO3 — CID 61374931

IUPAC4-bromo-1-but-3-enoxy-2-nitrobenzene
SMILESC=CCCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO3/c1-2-3-6-15-10-5-4-8(11)7-9(10)12(13)14/h2,4-5,7H,1,3,6H2
InChIKeyBNPDNWVBKPBHLP-UHFFFAOYSA-N
MW272.10 g/mol
LogP3.31
Rot. Bonds5

About 4-bromo-1-but-3-enoxy-2-nitrobenzene

4-bromo-1-but-3-enoxy-2-nitrobenzene (PubChem CID 61374931) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 4-bromo-1-but-3-enoxy-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-but-3-enoxy-2-nitrobenzene
PubChem CID61374931
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name4-bromo-1-but-3-enoxy-2-nitrobenzene
SMILESC=CCCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO3/c1-2-3-6-15-10-5-4-8(11)7-9(10)12(13)14/h2,4-5,7H,1,3,6H2
InChIKeyBNPDNWVBKPBHLP-UHFFFAOYSA-N
XLogP3.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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4-bromo-2-nitro-1-phenylmethoxybenzene
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1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-but-3-enoxy-2-nitrobenzene?
The IUPAC name of 4-bromo-1-but-3-enoxy-2-nitrobenzene (CID 61374931) is 4-bromo-1-but-3-enoxy-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-but-3-enoxy-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-but-3-enoxy-2-nitrobenzene is C=CCCOc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-but-3-enoxy-2-nitrobenzene?
The InChIKey is BNPDNWVBKPBHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-2-3-6-15-10-5-4-8(11)7-9(10)12(13)14/h2,4-5,7H,1,3,6H2.
What are the key properties of 4-bromo-1-but-3-enoxy-2-nitrobenzene?
4-bromo-1-but-3-enoxy-2-nitrobenzene has a molecular weight of 272.10 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-but-3-enoxy-2-nitrobenzene is sourced from PubChem (CID 61374931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).