(4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione

C16H21NO4 — CID 101342280

IUPAC(4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione
SMILESCC(=O)CC[C@H]([C@H](CC(C)=O)c1ccc(C)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H21NO4/c1-11-4-7-14(8-5-11)15(10-13(3)19)16(17(20)21)9-6-12(2)18/h4-5,7-8,15-16H,6,9-10H2,1-3H3/t15-,16-/m1/s1
InChIKeyKCBVFVGBDHEAPP-HZPDHXFCSA-N
MW291.35 g/mol
LogP3.07
Rot. Bonds8

About (4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione

(4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione (PubChem CID 101342280) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione.

Molecular Properties

Compound Name(4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione
PubChem CID101342280
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione
SMILESCC(=O)CC[C@H]([C@H](CC(C)=O)c1ccc(C)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H21NO4/c1-11-4-7-14(8-5-11)15(10-13(3)19)16(17(20)21)9-6-12(2)18/h4-5,7-8,15-16H,6,9-10H2,1-3H3/t15-,16-/m1/s1
InChIKeyKCBVFVGBDHEAPP-HZPDHXFCSA-N
XLogP3.07
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid
CID 69457422
dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
CID 102029136
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140
N-[2-(4-methylphenyl)-5-oxohexyl]acetamide
CID 102318801
4-(dimethylamino)-4-(4-methylphenyl)butan-2-one
CID 82126356
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
(4S)-4-azaniumyl-4-(4-methylphenyl)butanoate
CID 28744290
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996
(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one
CID 11808087

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione?
The IUPAC name of (4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione (CID 101342280) is (4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione.
What is the SMILES notation for (4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione?
The canonical SMILES for (4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione is CC(=O)CC[C@H]([C@H](CC(C)=O)c1ccc(C)cc1)[N+](=O)[O-].
What is the InChIKey of (4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione?
The InChIKey is KCBVFVGBDHEAPP-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-4-7-14(8-5-11)15(10-13(3)19)16(17(20)21)9-6-12(2)18/h4-5,7-8,15-16H,6,9-10H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione?
(4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione has a molecular weight of 291.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione is sourced from PubChem (CID 101342280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).