1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene

C9H7Br3N2O4 — CID 25270711

IUPAC1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene
SMILESO=[N+]([O-])CC(c1ccc([N+](=O)[O-])cc1)C(Br)(Br)Br
InChIInChI=1S/C9H7Br3N2O4/c10-9(11,12)8(5-13(15)16)6-1-3-7(4-2-6)14(17)18/h1-4,8H,5H2
InChIKeyLGZVUONMHBYLAK-UHFFFAOYSA-N
MW446.88 g/mol
LogP3.79
Rot. Bonds4

About 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene

1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene (PubChem CID 25270711) has the molecular formula C9H7Br3N2O4 and a molecular weight of 446.88 g/mol. Its IUPAC name is 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene.

Molecular Properties

Compound Name1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene
PubChem CID25270711
Molecular FormulaC9H7Br3N2O4
Molecular Weight446.88 g/mol
Exact Mass443.80
IUPAC Name1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene
SMILESO=[N+]([O-])CC(c1ccc([N+](=O)[O-])cc1)C(Br)(Br)Br
InChIInChI=1S/C9H7Br3N2O4/c10-9(11,12)8(5-13(15)16)6-1-3-7(4-2-6)14(17)18/h1-4,8H,5H2
InChIKeyLGZVUONMHBYLAK-UHFFFAOYSA-N
XLogP3.79
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene
CID 5102756
(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one
CID 11808087
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione
CID 56839893
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene?
The IUPAC name of 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene (CID 25270711) is 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene.
What is the SMILES notation for 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene?
The canonical SMILES for 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene is O=[N+]([O-])CC(c1ccc([N+](=O)[O-])cc1)C(Br)(Br)Br.
What is the InChIKey of 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene?
The InChIKey is LGZVUONMHBYLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br3N2O4/c10-9(11,12)8(5-13(15)16)6-1-3-7(4-2-6)14(17)18/h1-4,8H,5H2.
What are the key properties of 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene?
1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene has a molecular weight of 446.88 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene is sourced from PubChem (CID 25270711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).