1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone

C16H18BrNO6 — CID 118351406

IUPAC1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone
SMILESCC(=O)[C@]1(O)CC(c2ccc(Br)cc2)C[C@](O)(C(C)=O)C1[N+](=O)[O-]
InChIInChI=1S/C16H18BrNO6/c1-9(19)15(21)7-12(11-3-5-13(17)6-4-11)8-16(22,10(2)20)14(15)18(23)24/h3-6,12,14,21-22H,7-8H2,1-2H3/t12?,14?,15-,16+
InChIKeyMMTLAWJKGOGZRL-DVMLXDCBSA-N
MW400.23 g/mol
LogP1.61
Rot. Bonds4

About 1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone

1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone (PubChem CID 118351406) has the molecular formula C16H18BrNO6 and a molecular weight of 400.23 g/mol. Its IUPAC name is 1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone
PubChem CID118351406
Molecular FormulaC16H18BrNO6
Molecular Weight400.23 g/mol
Exact Mass399.03
IUPAC Name1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone
SMILESCC(=O)[C@]1(O)CC(c2ccc(Br)cc2)C[C@](O)(C(C)=O)C1[N+](=O)[O-]
InChIInChI=1S/C16H18BrNO6/c1-9(19)15(21)7-12(11-3-5-13(17)6-4-11)8-16(22,10(2)20)14(15)18(23)24/h3-6,12,14,21-22H,7-8H2,1-2H3/t12?,14?,15-,16+
InChIKeyMMTLAWJKGOGZRL-DVMLXDCBSA-N
XLogP1.61
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone?
The IUPAC name of 1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone (CID 118351406) is 1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone is CC(=O)[C@]1(O)CC(c2ccc(Br)cc2)C[C@](O)(C(C)=O)C1[N+](=O)[O-].
What is the InChIKey of 1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone?
The InChIKey is MMTLAWJKGOGZRL-DVMLXDCBSA-N. The full InChI is InChI=1S/C16H18BrNO6/c1-9(19)15(21)7-12(11-3-5-13(17)6-4-11)8-16(22,10(2)20)14(15)18(23)24/h3-6,12,14,21-22H,7-8H2,1-2H3/t12?,14?,15-,16+.
What are the key properties of 1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone?
1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone has a molecular weight of 400.23 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexyl]ethanone is sourced from PubChem (CID 118351406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).