4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene

C9H7BrClNO2 — CID 67342127

IUPAC4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene
SMILESCC(=Cc1ccc(Br)cc1Cl)[N+](=O)[O-]
InChIInChI=1S/C9H7BrClNO2/c1-6(12(13)14)4-7-2-3-8(10)5-9(7)11/h2-5H,1H3
InChIKeyTWKJVKPOOWQIPO-UHFFFAOYSA-N
MW276.52 g/mol
LogP3.74
Rot. Bonds2

About 4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene

4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene (PubChem CID 67342127) has the molecular formula C9H7BrClNO2 and a molecular weight of 276.52 g/mol. Its IUPAC name is 4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene.

Molecular Properties

Compound Name4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene
PubChem CID67342127
Molecular FormulaC9H7BrClNO2
Molecular Weight276.52 g/mol
Exact Mass274.93
IUPAC Name4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene
SMILESCC(=Cc1ccc(Br)cc1Cl)[N+](=O)[O-]
InChIInChI=1S/C9H7BrClNO2/c1-6(12(13)14)4-7-2-3-8(10)5-9(7)11/h2-5H,1H3
InChIKeyTWKJVKPOOWQIPO-UHFFFAOYSA-N
XLogP3.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene?
The IUPAC name of 4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene (CID 67342127) is 4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene.
What is the SMILES notation for 4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene?
The canonical SMILES for 4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene is CC(=Cc1ccc(Br)cc1Cl)[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene?
The InChIKey is TWKJVKPOOWQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO2/c1-6(12(13)14)4-7-2-3-8(10)5-9(7)11/h2-5H,1H3.
What are the key properties of 4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene?
4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene has a molecular weight of 276.52 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene is sourced from PubChem (CID 67342127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).