2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide

C11H10Cl2N2O5 — CID 175336666

IUPAC2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide
SMILESO=C(NC(C(=O)c1ccccc1)C(O)[N+](=O)[O-])C(Cl)Cl
InChIInChI=1S/C11H10Cl2N2O5/c12-9(13)10(17)14-7(11(18)15(19)20)8(16)6-4-2-1-3-5-6/h1-5,7,9,11,18H,(H,14,17)
InChIKeyOPVUFUKDZMFZII-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.75
Rot. Bonds6

About 2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide

2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide (PubChem CID 175336666) has the molecular formula C11H10Cl2N2O5 and a molecular weight of 321.12 g/mol. Its IUPAC name is 2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide
PubChem CID175336666
Molecular FormulaC11H10Cl2N2O5
Molecular Weight321.12 g/mol
Exact Mass320.00
IUPAC Name2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide
SMILESO=C(NC(C(=O)c1ccccc1)C(O)[N+](=O)[O-])C(Cl)Cl
InChIInChI=1S/C11H10Cl2N2O5/c12-9(13)10(17)14-7(11(18)15(19)20)8(16)6-4-2-1-3-5-6/h1-5,7,9,11,18H,(H,14,17)
InChIKeyOPVUFUKDZMFZII-UHFFFAOYSA-N
XLogP0.75
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
N-[(1S)-1-chloro-2-oxo-2-phenylethyl]acetamide
CID 93494428
N-(1-chloro-3-nitropropyl)benzamide
CID 174969521
N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
N-hydroxy-2-methyl-3-oxo-3-phenylpropanamide
CID 3725961
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
2-amino-N-[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]acetamide
CID 141277075
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide
CID 70548487
(2S)-2-amino-4-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide
CID 141029386
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
(2R,3R)-2-chloro-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 15441495
2,3-dichloro-1-phenylpentan-1-one
CID 140666488

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide?
The IUPAC name of 2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide (CID 175336666) is 2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide.
What is the SMILES notation for 2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide?
The canonical SMILES for 2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide is O=C(NC(C(=O)c1ccccc1)C(O)[N+](=O)[O-])C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide?
The InChIKey is OPVUFUKDZMFZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O5/c12-9(13)10(17)14-7(11(18)15(19)20)8(16)6-4-2-1-3-5-6/h1-5,7,9,11,18H,(H,14,17).
What are the key properties of 2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide?
2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide has a molecular weight of 321.12 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-(1-hydroxy-1-nitro-3-oxo-3-phenylpropan-2-yl)acetamide is sourced from PubChem (CID 175336666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).