2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile

C11H10N4O — CID 135393604

IUPAC2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile
SMILESCC(O)=CC(C)=C(C#N)C(N)=C(C#N)C#N
InChIInChI=1S/C11H10N4O/c1-7(3-8(2)16)10(6-14)11(15)9(4-12)5-13/h3,16H,15H2,1-2H3
InChIKeyRYBLETDZAIKMKV-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.55
Rot. Bonds2

About 2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile

2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile (PubChem CID 135393604) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile
PubChem CID135393604
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile
SMILESCC(O)=CC(C)=C(C#N)C(N)=C(C#N)C#N
InChIInChI=1S/C11H10N4O/c1-7(3-8(2)16)10(6-14)11(15)9(4-12)5-13/h3,16H,15H2,1-2H3
InChIKeyRYBLETDZAIKMKV-UHFFFAOYSA-N
XLogP1.55
TPSA117.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2Z,4Z)-3-amino-4-methylhepta-2,4-dien-2-ol
CID 144639004
(2E,4E)-5-amino-3,6-dimethylhepta-2,4,6-trien-2-ol
CID 146288833

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile (CID 135393604) is 2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile is CC(O)=CC(C)=C(C#N)C(N)=C(C#N)C#N.
What is the InChIKey of 2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile?
The InChIKey is RYBLETDZAIKMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-7(3-8(2)16)10(6-14)11(15)9(4-12)5-13/h3,16H,15H2,1-2H3.
What are the key properties of 2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile?
2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile has a molecular weight of 214.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-hydroxy-4-methylhepta-1,3,5-triene-1,1,3-tricarbonitrile is sourced from PubChem (CID 135393604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).