2-hexyl-4-nitrobenzoyl bromide

C13H16BrNO3 — CID 22919948

IUPAC2-hexyl-4-nitrobenzoyl bromide
SMILESCCCCCCc1cc([N+](=O)[O-])ccc1C(=O)Br
InChIInChI=1S/C13H16BrNO3/c1-2-3-4-5-6-10-9-11(15(17)18)7-8-12(10)13(14)16/h7-9H,2-6H2,1H3
InChIKeyFMJVMTCKJFNAKM-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.25
Rot. Bonds7

About 2-hexyl-4-nitrobenzoyl bromide

2-hexyl-4-nitrobenzoyl bromide (PubChem CID 22919948) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-hexyl-4-nitrobenzoyl bromide.

Molecular Properties

Compound Name2-hexyl-4-nitrobenzoyl bromide
PubChem CID22919948
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-hexyl-4-nitrobenzoyl bromide
SMILESCCCCCCc1cc([N+](=O)[O-])ccc1C(=O)Br
InChIInChI=1S/C13H16BrNO3/c1-2-3-4-5-6-10-9-11(15(17)18)7-8-12(10)13(14)16/h7-9H,2-6H2,1H3
InChIKeyFMJVMTCKJFNAKM-UHFFFAOYSA-N
XLogP4.25
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hexyl-4-nitrobenzoyl bromide?
The IUPAC name of 2-hexyl-4-nitrobenzoyl bromide (CID 22919948) is 2-hexyl-4-nitrobenzoyl bromide.
What is the SMILES notation for 2-hexyl-4-nitrobenzoyl bromide?
The canonical SMILES for 2-hexyl-4-nitrobenzoyl bromide is CCCCCCc1cc([N+](=O)[O-])ccc1C(=O)Br.
What is the InChIKey of 2-hexyl-4-nitrobenzoyl bromide?
The InChIKey is FMJVMTCKJFNAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-2-3-4-5-6-10-9-11(15(17)18)7-8-12(10)13(14)16/h7-9H,2-6H2,1H3.
What are the key properties of 2-hexyl-4-nitrobenzoyl bromide?
2-hexyl-4-nitrobenzoyl bromide has a molecular weight of 314.18 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-nitrobenzoyl bromide is sourced from PubChem (CID 22919948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).