(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one

C16H23NO3 — CID 70960327

IUPAC(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
SMILESCCCCCC[C@@H](C)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-7-13(2)12-16(18)14-8-10-15(11-9-14)17(19)20/h8-11,13H,3-7,12H2,1-2H3/t13-/m1/s1
InChIKeyQKLABSRFWDYHEP-CYBMUJFWSA-N
MW277.36 g/mol
LogP4.77
Rot. Bonds9

About (3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one

(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one (PubChem CID 70960327) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one.

Molecular Properties

Compound Name(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
PubChem CID70960327
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
SMILESCCCCCC[C@@H](C)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-7-13(2)12-16(18)14-8-10-15(11-9-14)17(19)20/h8-11,13H,3-7,12H2,1-2H3/t13-/m1/s1
InChIKeyQKLABSRFWDYHEP-CYBMUJFWSA-N
XLogP4.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one
CID 70539289
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
1-(4-nitrophenyl)-2-pentan-2-yloxyethanone
CID 102982861
2-ethylhexyl 4-nitrobenzoate
CID 591313
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
2-(4-nitrophenyl)heptanoic acid
CID 18177956
4-nitro-N-nonan-2-ylaniline
CID 43719788
(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one
CID 100969148

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one?
The IUPAC name of (3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one (CID 70960327) is (3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one.
What is the SMILES notation for (3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one?
The canonical SMILES for (3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one is CCCCCC[C@@H](C)CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one?
The InChIKey is QKLABSRFWDYHEP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-4-5-6-7-13(2)12-16(18)14-8-10-15(11-9-14)17(19)20/h8-11,13H,3-7,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one?
(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one has a molecular weight of 277.36 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one is sourced from PubChem (CID 70960327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).