(E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile

C10H10N4O — CID 5383712

IUPAC(E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\N=C1/CCCCC1=O
InChIInChI=1S/C10H10N4O/c11-5-7(13)9(6-12)14-8-3-1-2-4-10(8)15/h1-4,13H2/b9-7+,14-8+
InChIKeyYAMSUEVTPGVBRR-AITIXOJYSA-N
MW202.22 g/mol
LogP0.79
Rot. Bonds1

About (E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile

(E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile (PubChem CID 5383712) has the molecular formula C10H10N4O and a molecular weight of 202.22 g/mol. Its IUPAC name is (E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile
PubChem CID5383712
Molecular FormulaC10H10N4O
Molecular Weight202.22 g/mol
Exact Mass202.09
IUPAC Name(E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\N=C1/CCCCC1=O
InChIInChI=1S/C10H10N4O/c11-5-7(13)9(6-12)14-8-3-1-2-4-10(8)15/h1-4,13H2/b9-7+,14-8+
InChIKeyYAMSUEVTPGVBRR-AITIXOJYSA-N
XLogP0.79
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile?
The IUPAC name of (E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile (CID 5383712) is (E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile.
What is the SMILES notation for (E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile?
The canonical SMILES for (E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile is N#C/C(N)=C(C#N)\N=C1/CCCCC1=O.
What is the InChIKey of (E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile?
The InChIKey is YAMSUEVTPGVBRR-AITIXOJYSA-N. The full InChI is InChI=1S/C10H10N4O/c11-5-7(13)9(6-12)14-8-3-1-2-4-10(8)15/h1-4,13H2/b9-7+,14-8+.
What are the key properties of (E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile?
(E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile has a molecular weight of 202.22 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[(2-oxocyclohexylidene)amino]but-2-enedinitrile is sourced from PubChem (CID 5383712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).