5-bromo-2-nitro-3-pyrimidin-2-ylaniline

C10H7BrN4O2 — CID 89362408

IUPAC5-bromo-2-nitro-3-pyrimidin-2-ylaniline
SMILESNc1cc(Br)cc(-c2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN4O2/c11-6-4-7(10-13-2-1-3-14-10)9(15(16)17)8(12)5-6/h1-5H,12H2
InChIKeyMDQHBUMDYGEGBY-UHFFFAOYSA-N
MW295.10 g/mol
LogP2.40
Rot. Bonds2

About 5-bromo-2-nitro-3-pyrimidin-2-ylaniline

5-bromo-2-nitro-3-pyrimidin-2-ylaniline (PubChem CID 89362408) has the molecular formula C10H7BrN4O2 and a molecular weight of 295.10 g/mol. Its IUPAC name is 5-bromo-2-nitro-3-pyrimidin-2-ylaniline.

Molecular Properties

Compound Name5-bromo-2-nitro-3-pyrimidin-2-ylaniline
PubChem CID89362408
Molecular FormulaC10H7BrN4O2
Molecular Weight295.10 g/mol
Exact Mass293.98
IUPAC Name5-bromo-2-nitro-3-pyrimidin-2-ylaniline
SMILESNc1cc(Br)cc(-c2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN4O2/c11-6-4-7(10-13-2-1-3-14-10)9(15(16)17)8(12)5-6/h1-5H,12H2
InChIKeyMDQHBUMDYGEGBY-UHFFFAOYSA-N
XLogP2.40
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-bromo-2-nitro-3-pyrimidin-2-ylaniline?
The IUPAC name of 5-bromo-2-nitro-3-pyrimidin-2-ylaniline (CID 89362408) is 5-bromo-2-nitro-3-pyrimidin-2-ylaniline.
What is the SMILES notation for 5-bromo-2-nitro-3-pyrimidin-2-ylaniline?
The canonical SMILES for 5-bromo-2-nitro-3-pyrimidin-2-ylaniline is Nc1cc(Br)cc(-c2ncccn2)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-nitro-3-pyrimidin-2-ylaniline?
The InChIKey is MDQHBUMDYGEGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O2/c11-6-4-7(10-13-2-1-3-14-10)9(15(16)17)8(12)5-6/h1-5H,12H2.
What are the key properties of 5-bromo-2-nitro-3-pyrimidin-2-ylaniline?
5-bromo-2-nitro-3-pyrimidin-2-ylaniline has a molecular weight of 295.10 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-3-pyrimidin-2-ylaniline is sourced from PubChem (CID 89362408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).