(2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal

C15H21NO3 — CID 87161685

IUPAC(2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal
SMILESCCC[C@@H](C=O)[C@H](CCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C15H21NO3/c1-2-6-15(12-17)14(11-16(18)19)10-9-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,2,6,9-11H2,1H3/t14-,15+/m1/s1
InChIKeySSWSLMGCBGKCMM-CABCVRRESA-N
MW263.34 g/mol
LogP3.13
Rot. Bonds9

About (2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal

(2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal (PubChem CID 87161685) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal.

Molecular Properties

Compound Name(2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal
PubChem CID87161685
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal
SMILESCCC[C@@H](C=O)[C@H](CCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C15H21NO3/c1-2-6-15(12-17)14(11-16(18)19)10-9-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,2,6,9-11H2,1H3/t14-,15+/m1/s1
InChIKeySSWSLMGCBGKCMM-CABCVRRESA-N
XLogP3.13
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

6-phenyl-2,3-dipropylhexanal
CID 10682794
(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
CID 160688815
[4-methyl-3-(nitromethyl)hex-5-ynyl]benzene
CID 14713492
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
ethyl 3-(nitromethyl)-5-phenylpentanoate
CID 66971360
(2S,3R)-2,3-dimethyl-5-phenylpentanal
CID 88857677
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365
3-benzyl-1-nitrononan-2-ol
CID 141435156
2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one
CID 166437613
(3R)-1-phenylhexan-3-amine
CID 66612996
(Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid
CID 102248926
ethane;ethylbenzene;2-propylpentanal
CID 142003951

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal?
The IUPAC name of (2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal (CID 87161685) is (2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal.
What is the SMILES notation for (2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal?
The canonical SMILES for (2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal is CCC[C@@H](C=O)[C@H](CCc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of (2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal?
The InChIKey is SSWSLMGCBGKCMM-CABCVRRESA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-6-15(12-17)14(11-16(18)19)10-9-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,2,6,9-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal?
(2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal has a molecular weight of 263.34 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal is sourced from PubChem (CID 87161685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).