acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine

C35H41N3O11 — CID 159600767

IUPACacetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine
SMILESCC(=O)OC(C)=O.CC(=O)OC[C@@H]1CC=C([N+](=O)[O-])[C@@H]1c1ccccc1.O=[N+]([O-])C1C(O)C[C@@H](CO)[C@H]1c1ccccc1.c1ccncc1
InChIInChI=1S/C14H15NO4.C12H15NO4.C5H5N.C4H6O3/c1-10(16)19-9-12-7-8-13(15(17)18)14(12)11-5-3-2-4-6-11;14-7-9-6-10(15)12(13(16)17)11(9)8-4-2-1-3-5-8;1-2-4-6-5-3-1;1-3(5)7-4(2)6/h2-6,8,12,14H,7,9H2,1H3;1-5,9-12,14-15H,6-7H2;1-5H;1-2H3/t12-,14+;9-,10?,11+,12?;;/m00../s1
InChIKeyMLLIAEOBCXAACW-UVTOAKDJSA-N
MW679.72 g/mol
LogP4.48
Rot. Bonds7

About acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine

acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine (PubChem CID 159600767) has the molecular formula C35H41N3O11 and a molecular weight of 679.72 g/mol. Its IUPAC name is acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine.

Molecular Properties

Compound Nameacetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine
PubChem CID159600767
Molecular FormulaC35H41N3O11
Molecular Weight679.72 g/mol
Exact Mass679.27
IUPAC Nameacetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine
SMILESCC(=O)OC(C)=O.CC(=O)OC[C@@H]1CC=C([N+](=O)[O-])[C@@H]1c1ccccc1.O=[N+]([O-])C1C(O)C[C@@H](CO)[C@H]1c1ccccc1.c1ccncc1
InChIInChI=1S/C14H15NO4.C12H15NO4.C5H5N.C4H6O3/c1-10(16)19-9-12-7-8-13(15(17)18)14(12)11-5-3-2-4-6-11;14-7-9-6-10(15)12(13(16)17)11(9)8-4-2-1-3-5-8;1-2-4-6-5-3-1;1-3(5)7-4(2)6/h2-6,8,12,14H,7,9H2,1H3;1-5,9-12,14-15H,6-7H2;1-5H;1-2H3/t12-,14+;9-,10?,11+,12?;;/m00../s1
InChIKeyMLLIAEOBCXAACW-UVTOAKDJSA-N
XLogP4.48
TPSA209.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine?
The IUPAC name of acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine (CID 159600767) is acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine.
What is the SMILES notation for acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine?
The canonical SMILES for acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine is CC(=O)OC(C)=O.CC(=O)OC[C@@H]1CC=C([N+](=O)[O-])[C@@H]1c1ccccc1.O=[N+]([O-])C1C(O)C[C@@H](CO)[C@H]1c1ccccc1.c1ccncc1.
What is the InChIKey of acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine?
The InChIKey is MLLIAEOBCXAACW-UVTOAKDJSA-N. The full InChI is InChI=1S/C14H15NO4.C12H15NO4.C5H5N.C4H6O3/c1-10(16)19-9-12-7-8-13(15(17)18)14(12)11-5-3-2-4-6-11;14-7-9-6-10(15)12(13(16)17)11(9)8-4-2-1-3-5-8;1-2-4-6-5-3-1;1-3(5)7-4(2)6/h2-6,8,12,14H,7,9H2,1H3;1-5,9-12,14-15H,6-7H2;1-5H;1-2H3/t12-,14+;9-,10?,11+,12?;;/m00../s1.
What are the key properties of acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine?
acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine has a molecular weight of 679.72 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;cis-(3S,4R)-4-(hydroxymethyl)-2-nitro-3-phenylcyclopentan-1-ol;[(1R,2S)-3-nitro-2-phenylcyclopent-3-en-1-yl]methyl acetate;pyridine is sourced from PubChem (CID 159600767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).