2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline

C11H13BrN2O2 — CID 170498041

IUPAC2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
SMILESCc1cc(C=CCCBr)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O2/c1-8-6-9(4-2-3-5-12)11(13)10(7-8)14(15)16/h2,4,6-7H,3,5,13H2,1H3
InChIKeyBZOFDOWZLBLCMX-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.28
Rot. Bonds4

About 2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline

2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline (PubChem CID 170498041) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
PubChem CID170498041
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
SMILESCc1cc(C=CCCBr)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O2/c1-8-6-9(4-2-3-5-12)11(13)10(7-8)14(15)16/h2,4,6-7H,3,5,13H2,1H3
InChIKeyBZOFDOWZLBLCMX-UHFFFAOYSA-N
XLogP3.28
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline?
The IUPAC name of 2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline (CID 170498041) is 2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline.
What is the SMILES notation for 2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline?
The canonical SMILES for 2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline is Cc1cc(C=CCCBr)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline?
The InChIKey is BZOFDOWZLBLCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-8-6-9(4-2-3-5-12)11(13)10(7-8)14(15)16/h2,4,6-7H,3,5,13H2,1H3.
What are the key properties of 2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline?
2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline has a molecular weight of 285.14 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline is sourced from PubChem (CID 170498041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).