2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide

C12H12Cl2N2O5 — CID 10616760

IUPAC2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
SMILESO=C(N[C@@H]1COCO[C@@H]1c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIInChI=1S/C12H12Cl2N2O5/c13-11(14)12(17)15-9-5-20-6-21-10(9)7-1-3-8(4-2-7)16(18)19/h1-4,9-11H,5-6H2,(H,15,17)/t9-,10-/m1/s1
InChIKeyBIYRHGRDGUFBFI-NXEZZACHSA-N
MW335.14 g/mol
LogP1.93
Rot. Bonds4

About 2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide

2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide (PubChem CID 10616760) has the molecular formula C12H12Cl2N2O5 and a molecular weight of 335.14 g/mol. Its IUPAC name is 2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
PubChem CID10616760
Molecular FormulaC12H12Cl2N2O5
Molecular Weight335.14 g/mol
Exact Mass334.01
IUPAC Name2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
SMILESO=C(N[C@@H]1COCO[C@@H]1c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIInChI=1S/C12H12Cl2N2O5/c13-11(14)12(17)15-9-5-20-6-21-10(9)7-1-3-8(4-2-7)16(18)19/h1-4,9-11H,5-6H2,(H,15,17)/t9-,10-/m1/s1
InChIKeyBIYRHGRDGUFBFI-NXEZZACHSA-N
XLogP1.93
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
CID 13448374
(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 670521
4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66220760
(4R)-4-[(R)-(4-nitrophenyl)-phenylmethyl]-1,3-dioxolane
CID 11565449
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 702804
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium
CID 6935181
2,2-dichloro-N-[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 159241506
7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
CID 3745519
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide (CID 10616760) is 2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide is O=C(N[C@@H]1COCO[C@@H]1c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide?
The InChIKey is BIYRHGRDGUFBFI-NXEZZACHSA-N. The full InChI is InChI=1S/C12H12Cl2N2O5/c13-11(14)12(17)15-9-5-20-6-21-10(9)7-1-3-8(4-2-7)16(18)19/h1-4,9-11H,5-6H2,(H,15,17)/t9-,10-/m1/s1.
What are the key properties of 2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide?
2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide has a molecular weight of 335.14 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(4R,5R)-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide is sourced from PubChem (CID 10616760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).