(5R)-6-nitro-5-phenylhexan-3-one

C12H15NO3 — CID 16720921

IUPAC(5R)-6-nitro-5-phenylhexan-3-one
SMILESCCC(=O)C[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H15NO3/c1-2-12(14)8-11(9-13(15)16)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyKRSBKQXZWNQJDL-NSHDSACASA-N
MW221.26 g/mol
LogP2.42
Rot. Bonds6

About (5R)-6-nitro-5-phenylhexan-3-one

(5R)-6-nitro-5-phenylhexan-3-one (PubChem CID 16720921) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (5R)-6-nitro-5-phenylhexan-3-one.

Molecular Properties

Compound Name(5R)-6-nitro-5-phenylhexan-3-one
PubChem CID16720921
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(5R)-6-nitro-5-phenylhexan-3-one
SMILESCCC(=O)C[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H15NO3/c1-2-12(14)8-11(9-13(15)16)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyKRSBKQXZWNQJDL-NSHDSACASA-N
XLogP2.42
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(5R)-6-nitro-1,5-diphenylhexan-3-one
CID 132837349
(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
CID 132837335
1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
CID 72747344
(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one
CID 135000820
(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
CID 146163753
trimethyl-(3-nitro-2-phenylpropyl)silane
CID 15526873
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
4-nitro-3-phenylbutanal
CID 75046041
(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione
CID 132837344

Frequently Asked Questions

What is the IUPAC name of (5R)-6-nitro-5-phenylhexan-3-one?
The IUPAC name of (5R)-6-nitro-5-phenylhexan-3-one (CID 16720921) is (5R)-6-nitro-5-phenylhexan-3-one.
What is the SMILES notation for (5R)-6-nitro-5-phenylhexan-3-one?
The canonical SMILES for (5R)-6-nitro-5-phenylhexan-3-one is CCC(=O)C[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (5R)-6-nitro-5-phenylhexan-3-one?
The InChIKey is KRSBKQXZWNQJDL-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-12(14)8-11(9-13(15)16)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (5R)-6-nitro-5-phenylhexan-3-one?
(5R)-6-nitro-5-phenylhexan-3-one has a molecular weight of 221.26 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-nitro-5-phenylhexan-3-one is sourced from PubChem (CID 16720921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).