2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol

C9H8Br2N2O3 — CID 67882945

IUPAC2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol
SMILESO=[N+]([O-])C=CCNc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H8Br2N2O3/c10-7-4-6(5-8(11)9(7)14)12-2-1-3-13(15)16/h1,3-5,12,14H,2H2
InChIKeyKXTDIKWZMPUZAG-UHFFFAOYSA-N
MW351.98 g/mol
LogP3.12
Rot. Bonds4

About 2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol

2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol (PubChem CID 67882945) has the molecular formula C9H8Br2N2O3 and a molecular weight of 351.98 g/mol. Its IUPAC name is 2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol.

Molecular Properties

Compound Name2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol
PubChem CID67882945
Molecular FormulaC9H8Br2N2O3
Molecular Weight351.98 g/mol
Exact Mass349.89
IUPAC Name2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol
SMILESO=[N+]([O-])C=CCNc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H8Br2N2O3/c10-7-4-6(5-8(11)9(7)14)12-2-1-3-13(15)16/h1,3-5,12,14H,2H2
InChIKeyKXTDIKWZMPUZAG-UHFFFAOYSA-N
XLogP3.12
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.98
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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 2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol?
The IUPAC name of 2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol (CID 67882945) is 2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol.
What is the SMILES notation for 2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol?
The canonical SMILES for 2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol is O=[N+]([O-])C=CCNc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol?
The InChIKey is KXTDIKWZMPUZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2N2O3/c10-7-4-6(5-8(11)9(7)14)12-2-1-3-13(15)16/h1,3-5,12,14H,2H2.
What are the key properties of 2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol?
2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol has a molecular weight of 351.98 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(3-nitroprop-2-enylamino)phenol is sourced from PubChem (CID 67882945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).