1-bromo-3-(5-chloropentoxy)-5-nitrobenzene

C11H13BrClNO3 — CID 103588512

IUPAC1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)cc(OCCCCCCl)c1
InChIInChI=1S/C11H13BrClNO3/c12-9-6-10(14(15)16)8-11(7-9)17-5-3-1-2-4-13/h6-8H,1-5H2
InChIKeyCDNKDQQWORHLGA-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.15
Rot. Bonds7

About 1-bromo-3-(5-chloropentoxy)-5-nitrobenzene

1-bromo-3-(5-chloropentoxy)-5-nitrobenzene (PubChem CID 103588512) has the molecular formula C11H13BrClNO3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 1-bromo-3-(5-chloropentoxy)-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
PubChem CID103588512
Molecular FormulaC11H13BrClNO3
Molecular Weight322.59 g/mol
Exact Mass320.98
IUPAC Name1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)cc(OCCCCCCl)c1
InChIInChI=1S/C11H13BrClNO3/c12-9-6-10(14(15)16)8-11(7-9)17-5-3-1-2-4-13/h6-8H,1-5H2
InChIKeyCDNKDQQWORHLGA-UHFFFAOYSA-N
XLogP4.15
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
2-(3-bromo-5-nitrophenoxy)ethanesulfonamide
CID 103589539
1-(3-azidopropoxy)-3-bromo-5-nitrobenzene
CID 103589292
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762
4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 103588643
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
CID 106807206
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(5-chloropentoxy)-5-nitrobenzene?
The IUPAC name of 1-bromo-3-(5-chloropentoxy)-5-nitrobenzene (CID 103588512) is 1-bromo-3-(5-chloropentoxy)-5-nitrobenzene.
What is the SMILES notation for 1-bromo-3-(5-chloropentoxy)-5-nitrobenzene?
The canonical SMILES for 1-bromo-3-(5-chloropentoxy)-5-nitrobenzene is O=[N+]([O-])c1cc(Br)cc(OCCCCCCl)c1.
What is the InChIKey of 1-bromo-3-(5-chloropentoxy)-5-nitrobenzene?
The InChIKey is CDNKDQQWORHLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO3/c12-9-6-10(14(15)16)8-11(7-9)17-5-3-1-2-4-13/h6-8H,1-5H2.
What are the key properties of 1-bromo-3-(5-chloropentoxy)-5-nitrobenzene?
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene has a molecular weight of 322.59 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(5-chloropentoxy)-5-nitrobenzene is sourced from PubChem (CID 103588512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).