2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C17H24Cl2N2O11 — CID 87590162

About 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 87590162) has the molecular formula C17H24Cl2N2O11 and a molecular weight of 503.29 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 87590162
• Molecular Formula: C17H24Cl2N2O11
• Molecular Weight: 503.29 g/mol
• Exact Mass: 502.08
• IUPAC Name: 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
• SMILES: O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C11H12Cl2N2O5.C6H12O6/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;7-1-3(9)5(11)6(12)4(10)2-8/h1-4,8-10,16-17H,5H2,(H,14,18);1,3-6,8-12H,2H2/t8-,9-;3-,4+,5+,6+/m10/s1
• InChIKey: HWLAQXRZWRYVKG-BFBAGPNLSA-N
• XLogP: -2.47
• TPSA: 230.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	503.29
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 87590162) is 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is HWLAQXRZWRYVKG-BFBAGPNLSA-N. The full InChI is InChI=1S/C11H12Cl2N2O5.C6H12O6/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;7-1-3(9)5(11)6(12)4(10)2-8/h1-4,8-10,16-17H,5H2,(H,14,18);1,3-6,8-12H,2H2/t8-,9-;3-,4+,5+,6+/m10/s1.

What are the key properties of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 503.29 g/mol, XLogP of -2.47, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 87590162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).