(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol

C12H15NO3 — CID 135038738

IUPAC(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
SMILESC=C[C@H](CC)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3/c1-3-9(4-2)12(14)10-5-7-11(8-6-10)13(15)16/h3,5-9,12,14H,1,4H2,2H3/t9-,12-/m1/s1
InChIKeyYTCBJBHQRJECGU-BXKDBHETSA-N
MW221.26 g/mol
LogP2.84
Rot. Bonds5

About (1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol

(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol (PubChem CID 135038738) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
PubChem CID135038738
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
SMILESC=C[C@H](CC)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3/c1-3-9(4-2)12(14)10-5-7-11(8-6-10)13(15)16/h3,5-9,12,14H,1,4H2,2H3/t9-,12-/m1/s1
InChIKeyYTCBJBHQRJECGU-BXKDBHETSA-N
XLogP2.84
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
3-(4-nitrophenyl)pent-4-en-2-one
CID 70533360
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
bis(4-nitrophenyl)methanol
CID 12768612
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol?
The IUPAC name of (1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol (CID 135038738) is (1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol.
What is the SMILES notation for (1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol?
The canonical SMILES for (1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol is C=C[C@H](CC)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol?
The InChIKey is YTCBJBHQRJECGU-BXKDBHETSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-9(4-2)12(14)10-5-7-11(8-6-10)13(15)16/h3,5-9,12,14H,1,4H2,2H3/t9-,12-/m1/s1.
What are the key properties of (1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol?
(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol has a molecular weight of 221.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol is sourced from PubChem (CID 135038738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).