(3E)-4-nitrohexa-1,3-dien-2-ol

C6H9NO3 — CID 130462253

IUPAC(3E)-4-nitrohexa-1,3-dien-2-ol
SMILESC=C(O)/C=C(\CC)[N+](=O)[O-]
InChIInChI=1S/C6H9NO3/c1-3-6(7(9)10)4-5(2)8/h4,8H,2-3H2,1H3/b6-4+
InChIKeyJMKGLAHFJOUYGQ-GQCTYLIASA-N
MW143.14 g/mol
LogP1.63
Rot. Bonds3

About (3E)-4-nitrohexa-1,3-dien-2-ol

(3E)-4-nitrohexa-1,3-dien-2-ol (PubChem CID 130462253) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is (3E)-4-nitrohexa-1,3-dien-2-ol.

Molecular Properties

Compound Name(3E)-4-nitrohexa-1,3-dien-2-ol
PubChem CID130462253
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name(3E)-4-nitrohexa-1,3-dien-2-ol
SMILESC=C(O)/C=C(\CC)[N+](=O)[O-]
InChIInChI=1S/C6H9NO3/c1-3-6(7(9)10)4-5(2)8/h4,8H,2-3H2,1H3/b6-4+
InChIKeyJMKGLAHFJOUYGQ-GQCTYLIASA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3E)-4-nitrohexa-1,3-dien-2-ol?
The IUPAC name of (3E)-4-nitrohexa-1,3-dien-2-ol (CID 130462253) is (3E)-4-nitrohexa-1,3-dien-2-ol.
What is the SMILES notation for (3E)-4-nitrohexa-1,3-dien-2-ol?
The canonical SMILES for (3E)-4-nitrohexa-1,3-dien-2-ol is C=C(O)/C=C(\CC)[N+](=O)[O-].
What is the InChIKey of (3E)-4-nitrohexa-1,3-dien-2-ol?
The InChIKey is JMKGLAHFJOUYGQ-GQCTYLIASA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-6(7(9)10)4-5(2)8/h4,8H,2-3H2,1H3/b6-4+.
What are the key properties of (3E)-4-nitrohexa-1,3-dien-2-ol?
(3E)-4-nitrohexa-1,3-dien-2-ol has a molecular weight of 143.14 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-nitrohexa-1,3-dien-2-ol is sourced from PubChem (CID 130462253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).