(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium

C11H12NO3Y- — CID 134950576

IUPAC(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium
SMILESC[C@@H](C=O)[C@H](C[N+](=O)[O-])c1cc[c-]cc1.[Y]
InChIInChI=1S/C11H12NO3.Y/c1-9(8-13)11(7-12(14)15)10-5-3-2-4-6-10;/h3-6,8-9,11H,7H2,1H3;/q-1;/t9-,11-;/m0./s1
InChIKeyVASOSFLGOUPDJS-ROLPUNSJSA-N
MW295.13 g/mol
LogP1.68
Rot. Bonds5

About (2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium

(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium (PubChem CID 134950576) has the molecular formula C11H12NO3Y- and a molecular weight of 295.13 g/mol. Its IUPAC name is (2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium.

Molecular Properties

Compound Name(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium
PubChem CID134950576
Molecular FormulaC11H12NO3Y-
Molecular Weight295.13 g/mol
Exact Mass294.99
IUPAC Name(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium
SMILESC[C@@H](C=O)[C@H](C[N+](=O)[O-])c1cc[c-]cc1.[Y]
InChIInChI=1S/C11H12NO3.Y/c1-9(8-13)11(7-12(14)15)10-5-3-2-4-6-10;/h3-6,8-9,11H,7H2,1H3;/q-1;/t9-,11-;/m0./s1
InChIKeyVASOSFLGOUPDJS-ROLPUNSJSA-N
XLogP1.68
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
CID 101476861
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484
(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
CID 11659121
(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
CID 160688815
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
(2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal
CID 163767617
2-(2-nitro-1-phenylethyl)pent-4-enal
CID 74425865
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium?
The IUPAC name of (2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium (CID 134950576) is (2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium.
What is the SMILES notation for (2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium?
The canonical SMILES for (2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium is C[C@@H](C=O)[C@H](C[N+](=O)[O-])c1cc[c-]cc1.[Y].
What is the InChIKey of (2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium?
The InChIKey is VASOSFLGOUPDJS-ROLPUNSJSA-N. The full InChI is InChI=1S/C11H12NO3.Y/c1-9(8-13)11(7-12(14)15)10-5-3-2-4-6-10;/h3-6,8-9,11H,7H2,1H3;/q-1;/t9-,11-;/m0./s1.
What are the key properties of (2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium?
(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium has a molecular weight of 295.13 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium is sourced from PubChem (CID 134950576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).