2-nitrohexa-2,4-dien-1-ol

C6H9NO3 — CID 57359141

IUPAC2-nitrohexa-2,4-dien-1-ol
SMILESCC=CC=C(CO)[N+](=O)[O-]
InChIInChI=1S/C6H9NO3/c1-2-3-4-6(5-8)7(9)10/h2-4,8H,5H2,1H3
InChIKeyRUKOUZUVIBPUBG-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.72
Rot. Bonds3

About 2-nitrohexa-2,4-dien-1-ol

2-nitrohexa-2,4-dien-1-ol (PubChem CID 57359141) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 2-nitrohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2-nitrohexa-2,4-dien-1-ol
PubChem CID57359141
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name2-nitrohexa-2,4-dien-1-ol
SMILESCC=CC=C(CO)[N+](=O)[O-]
InChIInChI=1S/C6H9NO3/c1-2-3-4-6(5-8)7(9)10/h2-4,8H,5H2,1H3
InChIKeyRUKOUZUVIBPUBG-UHFFFAOYSA-N
XLogP0.72
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.72
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 2-nitrohexa-2,4-dien-1-ol?
The IUPAC name of 2-nitrohexa-2,4-dien-1-ol (CID 57359141) is 2-nitrohexa-2,4-dien-1-ol.
What is the SMILES notation for 2-nitrohexa-2,4-dien-1-ol?
The canonical SMILES for 2-nitrohexa-2,4-dien-1-ol is CC=CC=C(CO)[N+](=O)[O-].
What is the InChIKey of 2-nitrohexa-2,4-dien-1-ol?
The InChIKey is RUKOUZUVIBPUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-3-4-6(5-8)7(9)10/h2-4,8H,5H2,1H3.
What are the key properties of 2-nitrohexa-2,4-dien-1-ol?
2-nitrohexa-2,4-dien-1-ol has a molecular weight of 143.14 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrohexa-2,4-dien-1-ol is sourced from PubChem (CID 57359141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).