(5R)-6-nitro-1,5-diphenylhexane-1,3-dione

C18H17NO4 — CID 132837335

IUPAC(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1)C[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H17NO4/c20-17(12-18(21)15-9-5-2-6-10-15)11-16(13-19(22)23)14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeyNQYCUWSPFIEBGD-INIZCTEOSA-N
MW311.34 g/mol
LogP3.28
Rot. Bonds8

About (5R)-6-nitro-1,5-diphenylhexane-1,3-dione

(5R)-6-nitro-1,5-diphenylhexane-1,3-dione (PubChem CID 132837335) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (5R)-6-nitro-1,5-diphenylhexane-1,3-dione.

Molecular Properties

Compound Name(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
PubChem CID132837335
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1)C[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H17NO4/c20-17(12-18(21)15-9-5-2-6-10-15)11-16(13-19(22)23)14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeyNQYCUWSPFIEBGD-INIZCTEOSA-N
XLogP3.28
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione
CID 132837344
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
(5R)-6-nitro-1,5-diphenylhexan-3-one
CID 132837349
1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
CID 72747344
(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
CID 146163753
(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one
CID 135000820
(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one
CID 102582286
3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one
CID 11233987
4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one
CID 14931928
4-nitro-3-phenylbutanal
CID 75046041

Frequently Asked Questions

What is the IUPAC name of (5R)-6-nitro-1,5-diphenylhexane-1,3-dione?
The IUPAC name of (5R)-6-nitro-1,5-diphenylhexane-1,3-dione (CID 132837335) is (5R)-6-nitro-1,5-diphenylhexane-1,3-dione.
What is the SMILES notation for (5R)-6-nitro-1,5-diphenylhexane-1,3-dione?
The canonical SMILES for (5R)-6-nitro-1,5-diphenylhexane-1,3-dione is O=C(CC(=O)c1ccccc1)C[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (5R)-6-nitro-1,5-diphenylhexane-1,3-dione?
The InChIKey is NQYCUWSPFIEBGD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO4/c20-17(12-18(21)15-9-5-2-6-10-15)11-16(13-19(22)23)14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1.
What are the key properties of (5R)-6-nitro-1,5-diphenylhexane-1,3-dione?
(5R)-6-nitro-1,5-diphenylhexane-1,3-dione has a molecular weight of 311.34 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-nitro-1,5-diphenylhexane-1,3-dione is sourced from PubChem (CID 132837335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).