1-bromo-2-(dinitromethyl)benzene

C7H5BrN2O4 — CID 23423932

IUPAC1-bromo-2-(dinitromethyl)benzene
SMILESO=[N+]([O-])C(c1ccccc1Br)[N+](=O)[O-]
InChIInChI=1S/C7H5BrN2O4/c8-6-4-2-1-3-5(6)7(9(11)12)10(13)14/h1-4,7H
InChIKeyBBLJNJPYDFLVTB-UHFFFAOYSA-N
MW261.03 g/mol
LogP2.00
Rot. Bonds3

About 1-bromo-2-(dinitromethyl)benzene

1-bromo-2-(dinitromethyl)benzene (PubChem CID 23423932) has the molecular formula C7H5BrN2O4 and a molecular weight of 261.03 g/mol. Its IUPAC name is 1-bromo-2-(dinitromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(dinitromethyl)benzene
PubChem CID23423932
Molecular FormulaC7H5BrN2O4
Molecular Weight261.03 g/mol
Exact Mass259.94
IUPAC Name1-bromo-2-(dinitromethyl)benzene
SMILESO=[N+]([O-])C(c1ccccc1Br)[N+](=O)[O-]
InChIInChI=1S/C7H5BrN2O4/c8-6-4-2-1-3-5(6)7(9(11)12)10(13)14/h1-4,7H
InChIKeyBBLJNJPYDFLVTB-UHFFFAOYSA-N
XLogP2.00
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.03
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-bromo-2-(dinitromethyl)benzene?
The IUPAC name of 1-bromo-2-(dinitromethyl)benzene (CID 23423932) is 1-bromo-2-(dinitromethyl)benzene.
What is the SMILES notation for 1-bromo-2-(dinitromethyl)benzene?
The canonical SMILES for 1-bromo-2-(dinitromethyl)benzene is O=[N+]([O-])C(c1ccccc1Br)[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-(dinitromethyl)benzene?
The InChIKey is BBLJNJPYDFLVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O4/c8-6-4-2-1-3-5(6)7(9(11)12)10(13)14/h1-4,7H.
What are the key properties of 1-bromo-2-(dinitromethyl)benzene?
1-bromo-2-(dinitromethyl)benzene has a molecular weight of 261.03 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(dinitromethyl)benzene is sourced from PubChem (CID 23423932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).