(2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile

C6H8N2O — CID 126695723

IUPAC(2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile
SMILESC/C(O)=C\C(N)=C/C#N
InChIInChI=1S/C6H8N2O/c1-5(9)4-6(8)2-3-7/h2,4,9H,8H2,1H3/b5-4+,6-2+
InChIKeyGSBZFSNBNWDHGP-JYZMYEGWSA-N
MW124.14 g/mol
LogP0.81
Rot. Bonds1

About (2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile

(2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile (PubChem CID 126695723) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is (2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile
PubChem CID126695723
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name(2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile
SMILESC/C(O)=C\C(N)=C/C#N
InChIInChI=1S/C6H8N2O/c1-5(9)4-6(8)2-3-7/h2,4,9H,8H2,1H3/b5-4+,6-2+
InChIKeyGSBZFSNBNWDHGP-JYZMYEGWSA-N
XLogP0.81
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

O-[(2Z)-4-aminopenta-2,4-dien-2-yl]hydroxylamine
CID 89161120
(2E,4E)-5-aminohepta-2,4,6-trien-2-ol
CID 89200493
O-[(2E)-4-aminopenta-2,4-dien-2-yl]hydroxylamine
CID 90453737
(2E,4E)-5-aminohexa-2,4-dien-2-ol
CID 135128469
(2Z,4Z)-3-aminohepta-2,4,6-trien-2-ol
CID 142171518
(2E)-4-aminopenta-2,4-dien-2-ol
CID 142616712
(1E,3Z)-1,4-diaminopenta-1,3-dien-1-ol
CID 143326338
(2Z)-4-aminopenta-2,4-dien-2-ol
CID 163761887
(2Z,4Z)-3-aminohexa-2,4-dien-2-ol
CID 144754468

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile (CID 126695723) is (2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile is C/C(O)=C\C(N)=C/C#N.
What is the InChIKey of (2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile?
The InChIKey is GSBZFSNBNWDHGP-JYZMYEGWSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5(9)4-6(8)2-3-7/h2,4,9H,8H2,1H3/b5-4+,6-2+.
What are the key properties of (2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile?
(2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile has a molecular weight of 124.14 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-amino-5-hydroxyhexa-2,4-dienenitrile is sourced from PubChem (CID 126695723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).