1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene

C10H11ClN2O4 — CID 102467393

IUPAC1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene
SMILESC[C@H]([C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-7(13(16)17)10(6-12(14)15)8-2-4-9(11)5-3-8/h2-5,7,10H,6H2,1H3/t7-,10-/m1/s1
InChIKeyCUWFCTDZCXHXCF-GMSGAONNSA-N
MW258.66 g/mol
LogP2.37
Rot. Bonds5

About 1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene

1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene (PubChem CID 102467393) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene
PubChem CID102467393
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene
SMILESC[C@H]([C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-7(13(16)17)10(6-12(14)15)8-2-4-9(11)5-3-8/h2-5,7,10H,6H2,1H3/t7-,10-/m1/s1
InChIKeyCUWFCTDZCXHXCF-GMSGAONNSA-N
XLogP2.37
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.37
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-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene (CID 102467393) is 1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene is C[C@H]([C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene?
The InChIKey is CUWFCTDZCXHXCF-GMSGAONNSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-7(13(16)17)10(6-12(14)15)8-2-4-9(11)5-3-8/h2-5,7,10H,6H2,1H3/t7-,10-/m1/s1.
What are the key properties of 1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene?
1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene has a molecular weight of 258.66 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene is sourced from PubChem (CID 102467393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).