(1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol

C16H15NO3 — CID 102050815

IUPAC(1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol
SMILESC=C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO3/c1-2-13(12-8-4-3-5-9-12)16(18)14-10-6-7-11-15(14)17(19)20/h2-11,13,16,18H,1H2/t13-,16+/m0/s1
InChIKeyKHCNWGPIQDUVLV-XJKSGUPXSA-N
MW269.30 g/mol
LogP3.60
Rot. Bonds5

About (1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol

(1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol (PubChem CID 102050815) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol
PubChem CID102050815
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol
SMILESC=C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO3/c1-2-13(12-8-4-3-5-9-12)16(18)14-10-6-7-11-15(14)17(19)20/h2-11,13,16,18H,1H2/t13-,16+/m0/s1
InChIKeyKHCNWGPIQDUVLV-XJKSGUPXSA-N
XLogP3.60
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.60
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

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CID 10943439
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(1S,2R)-1-(2-methoxyphenyl)-2-phenylbut-3-en-1-ol
CID 11149486
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
2-[(1S,2S)-1-hydroxy-1-phenylbut-3-en-2-yl]phenol
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CID 97170538
2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
CID 50901136
2-(2-nitrophenyl)propanedioic acid
CID 18413218
1-nitro-2-[nitroso(phenyl)methyl]benzene
CID 57068821
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate
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CID 101219469

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol?
The IUPAC name of (1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol (CID 102050815) is (1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol.
What is the SMILES notation for (1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol?
The canonical SMILES for (1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol is C=C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol?
The InChIKey is KHCNWGPIQDUVLV-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-13(12-8-4-3-5-9-12)16(18)14-10-6-7-11-15(14)17(19)20/h2-11,13,16,18H,1H2/t13-,16+/m0/s1.
What are the key properties of (1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol?
(1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol has a molecular weight of 269.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol is sourced from PubChem (CID 102050815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).