(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol

C10H11NO3 — CID 23730866

IUPAC(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
SMILESC[C@H](O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-8,12H,1H3/b3-2+/t8-/m0/s1
InChIKeyYAHGCECXRUFHBK-SGJFDWMWSA-N
MW193.20 g/mol
LogP1.99
Rot. Bonds3

About (E,2S)-4-(4-nitrophenyl)but-3-en-2-ol

(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol (PubChem CID 23730866) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is (E,2S)-4-(4-nitrophenyl)but-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
PubChem CID23730866
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
SMILESC[C@H](O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-8,12H,1H3/b3-2+/t8-/m0/s1
InChIKeyYAHGCECXRUFHBK-SGJFDWMWSA-N
XLogP1.99
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
CID 171365744
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 11333795
N-[(E)-2-(4-nitrophenyl)ethenyl]-N-propan-2-ylpropan-2-amine
CID 146169982
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
(E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one
CID 101426539
[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate
CID 72545467
(E)-4-(4-chlorophenyl)but-3-en-2-ol
CID 11019514
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
dimethyl-[(E)-2-(4-nitrophenyl)ethenyl]sulfanium
CID 23271274

Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-(4-nitrophenyl)but-3-en-2-ol?
The IUPAC name of (E,2S)-4-(4-nitrophenyl)but-3-en-2-ol (CID 23730866) is (E,2S)-4-(4-nitrophenyl)but-3-en-2-ol.
What is the SMILES notation for (E,2S)-4-(4-nitrophenyl)but-3-en-2-ol?
The canonical SMILES for (E,2S)-4-(4-nitrophenyl)but-3-en-2-ol is C[C@H](O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E,2S)-4-(4-nitrophenyl)but-3-en-2-ol?
The InChIKey is YAHGCECXRUFHBK-SGJFDWMWSA-N. The full InChI is InChI=1S/C10H11NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-8,12H,1H3/b3-2+/t8-/m0/s1.
What are the key properties of (E,2S)-4-(4-nitrophenyl)but-3-en-2-ol?
(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol has a molecular weight of 193.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-(4-nitrophenyl)but-3-en-2-ol is sourced from PubChem (CID 23730866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).