(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol

C10H10BrNO3 — CID 25111497

IUPAC(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol
SMILESO=[N+]([O-])[C@@H](Br)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C10H10BrNO3/c11-10(12(14)15)9(13)7-6-8-4-2-1-3-5-8/h1-7,9-10,13H/b7-6+/t9-,10+/m0/s1
InChIKeyUFCZENFTKGNANS-LOSXEJPUSA-N
MW272.10 g/mol
LogP2.06
Rot. Bonds4

About (E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol

(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol (PubChem CID 25111497) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is (E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol
PubChem CID25111497
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol
SMILESO=[N+]([O-])[C@@H](Br)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C10H10BrNO3/c11-10(12(14)15)9(13)7-6-8-4-2-1-3-5-8/h1-7,9-10,13H/b7-6+/t9-,10+/m0/s1
InChIKeyUFCZENFTKGNANS-LOSXEJPUSA-N
XLogP2.06
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
CID 129409004
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
1-amino-4-phenylbut-3-en-2-ol
CID 57176606
3-phenylprop-2-ene-1,1-diol
CID 54432533
(E,2R,3R,4S)-6-phenylhex-5-ene-1,2,3,4-tetrol
CID 71511914
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087
[(E)-1-nitro-3-phenylprop-2-enyl] carbamate
CID 67217892
(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908
S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
CID 66559307
(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12031058
tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate
CID 174854363

Frequently Asked Questions

What is the IUPAC name of (E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol?
The IUPAC name of (E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol (CID 25111497) is (E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol.
What is the SMILES notation for (E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol?
The canonical SMILES for (E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol is O=[N+]([O-])[C@@H](Br)[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of (E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol?
The InChIKey is UFCZENFTKGNANS-LOSXEJPUSA-N. The full InChI is InChI=1S/C10H10BrNO3/c11-10(12(14)15)9(13)7-6-8-4-2-1-3-5-8/h1-7,9-10,13H/b7-6+/t9-,10+/m0/s1.
What are the key properties of (E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol?
(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol has a molecular weight of 272.10 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol is sourced from PubChem (CID 25111497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).