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

C14H16Cl2N2O5 — CID 13448374

IUPAC2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
SMILESCC1(C)OCC(NC(=O)C(Cl)Cl)C(c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C14H16Cl2N2O5/c1-14(2)22-7-10(17-13(19)12(15)16)11(23-14)8-3-5-9(6-4-8)18(20)21/h3-6,10-12H,7H2,1-2H3,(H,17,19)
InChIKeyBPJFCJRFDDRMLK-UHFFFAOYSA-N
MW363.20 g/mol
LogP2.71
Rot. Bonds4

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

2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide (PubChem CID 13448374) has the molecular formula C14H16Cl2N2O5 and a molecular weight of 363.20 g/mol. Its IUPAC name is 2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
PubChem CID13448374
Molecular FormulaC14H16Cl2N2O5
Molecular Weight363.20 g/mol
Exact Mass362.04
IUPAC Name2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
SMILESCC1(C)OCC(NC(=O)C(Cl)Cl)C(c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C14H16Cl2N2O5/c1-14(2)22-7-10(17-13(19)12(15)16)11(23-14)8-3-5-9(6-4-8)18(20)21/h3-6,10-12H,7H2,1-2H3,(H,17,19)
InChIKeyBPJFCJRFDDRMLK-UHFFFAOYSA-N
XLogP2.71
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide (CID 13448374) is 2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide is CC1(C)OCC(NC(=O)C(Cl)Cl)C(c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide?
The InChIKey is BPJFCJRFDDRMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O5/c1-14(2)22-7-10(17-13(19)12(15)16)11(23-14)8-3-5-9(6-4-8)18(20)21/h3-6,10-12H,7H2,1-2H3,(H,17,19).
What are the key properties of 2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide?
2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide has a molecular weight of 363.20 g/mol, XLogP of 2.71, 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-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide is sourced from PubChem (CID 13448374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).