3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one

C14H11Cl2NO5 — CID 54704924

IUPAC3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c([C@H](C[N+](=O)[O-])c2ccc(Cl)cc2Cl)c(=O)o1
InChIInChI=1S/C14H11Cl2NO5/c1-7-4-12(18)13(14(19)22-7)10(6-17(20)21)9-3-2-8(15)5-11(9)16/h2-5,10,18H,6H2,1H3/t10-/m1/s1
InChIKeyQBKJIWKPHMAASG-SNVBAGLBSA-N
MW344.15 g/mol
LogP3.37
Rot. Bonds4

About 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one

3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 54704924) has the molecular formula C14H11Cl2NO5 and a molecular weight of 344.15 g/mol. Its IUPAC name is 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID54704924
Molecular FormulaC14H11Cl2NO5
Molecular Weight344.15 g/mol
Exact Mass343.00
IUPAC Name3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c([C@H](C[N+](=O)[O-])c2ccc(Cl)cc2Cl)c(=O)o1
InChIInChI=1S/C14H11Cl2NO5/c1-7-4-12(18)13(14(19)22-7)10(6-17(20)21)9-3-2-8(15)5-11(9)16/h2-5,10,18H,6H2,1H3/t10-/m1/s1
InChIKeyQBKJIWKPHMAASG-SNVBAGLBSA-N
XLogP3.37
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one (CID 54704924) is 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c([C@H](C[N+](=O)[O-])c2ccc(Cl)cc2Cl)c(=O)o1.
What is the InChIKey of 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is QBKJIWKPHMAASG-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H11Cl2NO5/c1-7-4-12(18)13(14(19)22-7)10(6-17(20)21)9-3-2-8(15)5-11(9)16/h2-5,10,18H,6H2,1H3/t10-/m1/s1.
What are the key properties of 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one?
3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 344.15 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54704924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).