1-(2-bromobutyl)-4-iodo-2-nitrobenzene

C10H11BrINO2 — CID 66079983

IUPAC1-(2-bromobutyl)-4-iodo-2-nitrobenzene
SMILESCCC(Br)Cc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrINO2/c1-2-8(11)5-7-3-4-9(12)6-10(7)13(14)15/h3-4,6,8H,2,5H2,1H3
InChIKeyBXRBGBPRVOEJQK-UHFFFAOYSA-N
MW384.01 g/mol
LogP3.92
Rot. Bonds4

About 1-(2-bromobutyl)-4-iodo-2-nitrobenzene

1-(2-bromobutyl)-4-iodo-2-nitrobenzene (PubChem CID 66079983) has the molecular formula C10H11BrINO2 and a molecular weight of 384.01 g/mol. Its IUPAC name is 1-(2-bromobutyl)-4-iodo-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromobutyl)-4-iodo-2-nitrobenzene
PubChem CID66079983
Molecular FormulaC10H11BrINO2
Molecular Weight384.01 g/mol
Exact Mass382.90
IUPAC Name1-(2-bromobutyl)-4-iodo-2-nitrobenzene
SMILESCCC(Br)Cc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrINO2/c1-2-8(11)5-7-3-4-9(12)6-10(7)13(14)15/h3-4,6,8H,2,5H2,1H3
InChIKeyBXRBGBPRVOEJQK-UHFFFAOYSA-N
XLogP3.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.01
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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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1-(4-iodo-2-nitroanilino)pentan-3-ol
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4-iodo-2-nitro-N-(1-phenylpropyl)aniline
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CID 66065681
2-(4-iodo-2-nitrophenyl)-1-phenylethanone
CID 66080564
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
1-(2,2-dibromoethyl)-2-nitrobenzene
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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobutyl)-4-iodo-2-nitrobenzene?
The IUPAC name of 1-(2-bromobutyl)-4-iodo-2-nitrobenzene (CID 66079983) is 1-(2-bromobutyl)-4-iodo-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromobutyl)-4-iodo-2-nitrobenzene?
The canonical SMILES for 1-(2-bromobutyl)-4-iodo-2-nitrobenzene is CCC(Br)Cc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromobutyl)-4-iodo-2-nitrobenzene?
The InChIKey is BXRBGBPRVOEJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrINO2/c1-2-8(11)5-7-3-4-9(12)6-10(7)13(14)15/h3-4,6,8H,2,5H2,1H3.
What are the key properties of 1-(2-bromobutyl)-4-iodo-2-nitrobenzene?
1-(2-bromobutyl)-4-iodo-2-nitrobenzene has a molecular weight of 384.01 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobutyl)-4-iodo-2-nitrobenzene is sourced from PubChem (CID 66079983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).