(2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile

C12H12N2 — CID 143427931

IUPAC(2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile
SMILESC#C/C=C(C)/C(C#N)=C(N)/C=C/C=C
InChIInChI=1S/C12H12N2/c1-4-6-8-12(14)11(9-13)10(3)7-5-2/h2,4,6-8H,1,14H2,3H3/b8-6+,10-7+,12-11-
InChIKeyFAIKLAZBRVHVOR-UGZWLHIVSA-N
MW184.24 g/mol
LogP2.04
Rot. Bonds3

About (2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile

(2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile (PubChem CID 143427931) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile
PubChem CID143427931
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name(2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile
SMILESC#C/C=C(C)/C(C#N)=C(N)/C=C/C=C
InChIInChI=1S/C12H12N2/c1-4-6-8-12(14)11(9-13)10(3)7-5-2/h2,4,6-8H,1,14H2,3H3/b8-6+,10-7+,12-11-
InChIKeyFAIKLAZBRVHVOR-UGZWLHIVSA-N
XLogP2.04
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile (CID 143427931) is (2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile is C#C/C=C(C)/C(C#N)=C(N)/C=C/C=C.
What is the InChIKey of (2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile?
The InChIKey is FAIKLAZBRVHVOR-UGZWLHIVSA-N. The full InChI is InChI=1S/C12H12N2/c1-4-6-8-12(14)11(9-13)10(3)7-5-2/h2,4,6-8H,1,14H2,3H3/b8-6+,10-7+,12-11-.
What are the key properties of (2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile?
(2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile has a molecular weight of 184.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile is sourced from PubChem (CID 143427931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).