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

C16H14Cl2N2O4 — CID 135062233

IUPAC1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
SMILESO=[N+]([O-])C[C@H](c1ccc(Cl)cc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2O4/c17-13-5-1-11(2-6-13)15(9-19(21)22)16(10-20(23)24)12-3-7-14(18)8-4-12/h1-8,15-16H,9-10H2/t15-,16-/m1/s1
InChIKeyQLDHDJAPXFNHCM-HZPDHXFCSA-N
MW369.20 g/mol
LogP4.41
Rot. Bonds7

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

1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene (PubChem CID 135062233) has the molecular formula C16H14Cl2N2O4 and a molecular weight of 369.20 g/mol. Its IUPAC name is 1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
PubChem CID135062233
Molecular FormulaC16H14Cl2N2O4
Molecular Weight369.20 g/mol
Exact Mass368.03
IUPAC Name1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
SMILESO=[N+]([O-])C[C@H](c1ccc(Cl)cc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2O4/c17-13-5-1-11(2-6-13)15(9-19(21)22)16(10-20(23)24)12-3-7-14(18)8-4-12/h1-8,15-16H,9-10H2/t15-,16-/m1/s1
InChIKeyQLDHDJAPXFNHCM-HZPDHXFCSA-N
XLogP4.41
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 54.41
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-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene (CID 135062233) is 1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene is O=[N+]([O-])C[C@H](c1ccc(Cl)cc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene?
The InChIKey is QLDHDJAPXFNHCM-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4/c17-13-5-1-11(2-6-13)15(9-19(21)22)16(10-20(23)24)12-3-7-14(18)8-4-12/h1-8,15-16H,9-10H2/t15-,16-/m1/s1.
What are the key properties of 1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene?
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene has a molecular weight of 369.20 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene is sourced from PubChem (CID 135062233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).