[(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate

C15H16Cl2N2O6 — CID 70477955

IUPAC[(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate
SMILESC[C@H]1O[C@H](Cl)C[C@H](NC(=O)CCl)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16Cl2N2O6/c1-8-14(11(6-12(17)24-8)18-13(20)7-16)25-15(21)9-2-4-10(5-3-9)19(22)23/h2-5,8,11-12,14H,6-7H2,1H3,(H,18,20)/t8-,11+,12+,14+/m1/s1
InChIKeyKGYPSTQUKVEQOQ-JRQIVUDYSA-N
MW391.21 g/mol
LogP2.22
Rot. Bonds5

About [(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate

[(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate (PubChem CID 70477955) has the molecular formula C15H16Cl2N2O6 and a molecular weight of 391.21 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate
PubChem CID70477955
Molecular FormulaC15H16Cl2N2O6
Molecular Weight391.21 g/mol
Exact Mass390.04
IUPAC Name[(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate
SMILESC[C@H]1O[C@H](Cl)C[C@H](NC(=O)CCl)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16Cl2N2O6/c1-8-14(11(6-12(17)24-8)18-13(20)7-16)25-15(21)9-2-4-10(5-3-9)19(22)23/h2-5,8,11-12,14H,6-7H2,1H3,(H,18,20)/t8-,11+,12+,14+/m1/s1
InChIKeyKGYPSTQUKVEQOQ-JRQIVUDYSA-N
XLogP2.22
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate (CID 70477955) is [(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate is C[C@H]1O[C@H](Cl)C[C@H](NC(=O)CCl)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate?
The InChIKey is KGYPSTQUKVEQOQ-JRQIVUDYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O6/c1-8-14(11(6-12(17)24-8)18-13(20)7-16)25-15(21)9-2-4-10(5-3-9)19(22)23/h2-5,8,11-12,14H,6-7H2,1H3,(H,18,20)/t8-,11+,12+,14+/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate?
[(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate has a molecular weight of 391.21 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 70477955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).