2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione

C23H18BrNO4 — CID 154708485

IUPAC2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C23H18BrNO4/c24-19-13-7-12-18(14-19)20(15-25(28)29)21(22(26)16-8-3-1-4-9-16)23(27)17-10-5-2-6-11-17/h1-14,20-21H,15H2/t20-/m0/s1
InChIKeyKLUOCPMEDPQANQ-FQEVSTJZSA-N
MW452.30 g/mol
LogP5.19
Rot. Bonds8

About 2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione

2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 154708485) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is 2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
PubChem CID154708485
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Name2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C23H18BrNO4/c24-19-13-7-12-18(14-19)20(15-25(28)29)21(22(26)16-8-3-1-4-9-16)23(27)17-10-5-2-6-11-17/h1-14,20-21H,15H2/t20-/m0/s1
InChIKeyKLUOCPMEDPQANQ-FQEVSTJZSA-N
XLogP5.19
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (CID 154708485) is 2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1cccc(Br)c1.
What is the InChIKey of 2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is KLUOCPMEDPQANQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18BrNO4/c24-19-13-7-12-18(14-19)20(15-25(28)29)21(22(26)16-8-3-1-4-9-16)23(27)17-10-5-2-6-11-17/h1-14,20-21H,15H2/t20-/m0/s1.
What are the key properties of 2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 452.30 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 154708485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).