1-bromo-4-methoxy-3-nitro-2-phenoxybenzene

C13H10BrNO4 — CID 118093960

IUPAC1-bromo-4-methoxy-3-nitro-2-phenoxybenzene
SMILESCOc1ccc(Br)c(Oc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10BrNO4/c1-18-11-8-7-10(14)13(12(11)15(16)17)19-9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyVKUVWLIUOZMSLG-UHFFFAOYSA-N
MW324.13 g/mol
LogP4.16
Rot. Bonds4

About 1-bromo-4-methoxy-3-nitro-2-phenoxybenzene

1-bromo-4-methoxy-3-nitro-2-phenoxybenzene (PubChem CID 118093960) has the molecular formula C13H10BrNO4 and a molecular weight of 324.13 g/mol. Its IUPAC name is 1-bromo-4-methoxy-3-nitro-2-phenoxybenzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-3-nitro-2-phenoxybenzene
PubChem CID118093960
Molecular FormulaC13H10BrNO4
Molecular Weight324.13 g/mol
Exact Mass322.98
IUPAC Name1-bromo-4-methoxy-3-nitro-2-phenoxybenzene
SMILESCOc1ccc(Br)c(Oc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10BrNO4/c1-18-11-8-7-10(14)13(12(11)15(16)17)19-9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyVKUVWLIUOZMSLG-UHFFFAOYSA-N
XLogP4.16
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-bromo-4-methoxy-3-nitro-2-phenoxybenzene?
The IUPAC name of 1-bromo-4-methoxy-3-nitro-2-phenoxybenzene (CID 118093960) is 1-bromo-4-methoxy-3-nitro-2-phenoxybenzene.
What is the SMILES notation for 1-bromo-4-methoxy-3-nitro-2-phenoxybenzene?
The canonical SMILES for 1-bromo-4-methoxy-3-nitro-2-phenoxybenzene is COc1ccc(Br)c(Oc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-4-methoxy-3-nitro-2-phenoxybenzene?
The InChIKey is VKUVWLIUOZMSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4/c1-18-11-8-7-10(14)13(12(11)15(16)17)19-9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 1-bromo-4-methoxy-3-nitro-2-phenoxybenzene?
1-bromo-4-methoxy-3-nitro-2-phenoxybenzene has a molecular weight of 324.13 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-3-nitro-2-phenoxybenzene is sourced from PubChem (CID 118093960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).