1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene

C14H9Br4NO2 — CID 4025193

IUPAC1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
SMILESO=[N+]([O-])c1ccc(C(Br)(Br)C(Br)(Br)c2ccccc2)cc1
InChIInChI=1S/C14H9Br4NO2/c15-13(16,10-4-2-1-3-5-10)14(17,18)11-6-8-12(9-7-11)19(20)21/h1-9H
InChIKeyXKMAIECBUQTOOO-UHFFFAOYSA-N
MW542.85 g/mol
LogP6.18
Rot. Bonds4

About 1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene

1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene (PubChem CID 4025193) has the molecular formula C14H9Br4NO2 and a molecular weight of 542.85 g/mol. Its IUPAC name is 1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
PubChem CID4025193
Molecular FormulaC14H9Br4NO2
Molecular Weight542.85 g/mol
Exact Mass538.74
IUPAC Name1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
SMILESO=[N+]([O-])c1ccc(C(Br)(Br)C(Br)(Br)c2ccccc2)cc1
InChIInChI=1S/C14H9Br4NO2/c15-13(16,10-4-2-1-3-5-10)14(17,18)11-6-8-12(9-7-11)19(20)21/h1-9H
InChIKeyXKMAIECBUQTOOO-UHFFFAOYSA-N
XLogP6.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 174543198

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene?
The IUPAC name of 1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene (CID 4025193) is 1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene.
What is the SMILES notation for 1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene?
The canonical SMILES for 1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene is O=[N+]([O-])c1ccc(C(Br)(Br)C(Br)(Br)c2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene?
The InChIKey is XKMAIECBUQTOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br4NO2/c15-13(16,10-4-2-1-3-5-10)14(17,18)11-6-8-12(9-7-11)19(20)21/h1-9H.
What are the key properties of 1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene?
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene has a molecular weight of 542.85 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene is sourced from PubChem (CID 4025193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).