(2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol

C12H13NO3 — CID 102226426

IUPAC(2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol
SMILESO=[N+]([O-])C[C@@H](O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C12H13NO3/c14-12(10-13(15)16)9-5-4-8-11-6-2-1-3-7-11/h1-9,12,14H,10H2/b8-4+,9-5+/t12-/m0/s1
InChIKeyDBDKRVDENOHCKS-AFCBDNRUSA-N
MW219.24 g/mol
LogP1.89
Rot. Bonds5

About (2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol

(2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol (PubChem CID 102226426) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol
PubChem CID102226426
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol
SMILESO=[N+]([O-])C[C@@H](O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C12H13NO3/c14-12(10-13(15)16)9-5-4-8-11-6-2-1-3-7-11/h1-9,12,14H,10H2/b8-4+,9-5+/t12-/m0/s1
InChIKeyDBDKRVDENOHCKS-AFCBDNRUSA-N
XLogP1.89
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.89
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol?
The IUPAC name of (2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol (CID 102226426) is (2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol.
What is the SMILES notation for (2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol?
The canonical SMILES for (2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol is O=[N+]([O-])C[C@@H](O)/C=C/C=C/c1ccccc1.
What is the InChIKey of (2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol?
The InChIKey is DBDKRVDENOHCKS-AFCBDNRUSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(10-13(15)16)9-5-4-8-11-6-2-1-3-7-11/h1-9,12,14H,10H2/b8-4+,9-5+/t12-/m0/s1.
What are the key properties of (2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol?
(2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol has a molecular weight of 219.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol is sourced from PubChem (CID 102226426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).