(E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile

C12H18N2O — CID 88953899

IUPAC(E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile
SMILESC=C(C#N)/C=C(\C)CCNC(=C)COC
InChIInChI=1S/C12H18N2O/c1-10(7-11(2)8-13)5-6-14-12(3)9-15-4/h7,14H,2-3,5-6,9H2,1,4H3/b10-7+
InChIKeyIQOILGVUULOAKS-JXMROGBWSA-N
MW206.29 g/mol
LogP2.15
Rot. Bonds7

About (E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile

(E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile (PubChem CID 88953899) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile.

Molecular Properties

Compound Name(E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile
PubChem CID88953899
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile
SMILESC=C(C#N)/C=C(\C)CCNC(=C)COC
InChIInChI=1S/C12H18N2O/c1-10(7-11(2)8-13)5-6-14-12(3)9-15-4/h7,14H,2-3,5-6,9H2,1,4H3/b10-7+
InChIKeyIQOILGVUULOAKS-JXMROGBWSA-N
XLogP2.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile?
The IUPAC name of (E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile (CID 88953899) is (E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile.
What is the SMILES notation for (E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile?
The canonical SMILES for (E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile is C=C(C#N)/C=C(\C)CCNC(=C)COC.
What is the InChIKey of (E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile?
The InChIKey is IQOILGVUULOAKS-JXMROGBWSA-N. The full InChI is InChI=1S/C12H18N2O/c1-10(7-11(2)8-13)5-6-14-12(3)9-15-4/h7,14H,2-3,5-6,9H2,1,4H3/b10-7+.
What are the key properties of (E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile?
(E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile has a molecular weight of 206.29 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methyl-2-methylidenehex-3-enenitrile is sourced from PubChem (CID 88953899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).