(2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile

C9H12N2 — CID 137427629

IUPAC(2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile
SMILESC=C(C)/C=C(C#N)/C(N)=C\C
InChIInChI=1S/C9H12N2/c1-4-9(11)8(6-10)5-7(2)3/h4-5H,2,11H2,1,3H3/b8-5-,9-4-
InChIKeyLSJSKICUIACCQW-QWUBYWPLSA-N
MW148.21 g/mol
LogP1.87
Rot. Bonds2

About (2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile

(2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile (PubChem CID 137427629) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile
PubChem CID137427629
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile
SMILESC=C(C)/C=C(C#N)/C(N)=C\C
InChIInChI=1S/C9H12N2/c1-4-9(11)8(6-10)5-7(2)3/h4-5H,2,11H2,1,3H3/b8-5-,9-4-
InChIKeyLSJSKICUIACCQW-QWUBYWPLSA-N
XLogP1.87
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.87
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile (CID 137427629) is (2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile is C=C(C)/C=C(C#N)/C(N)=C\C.
What is the InChIKey of (2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile?
The InChIKey is LSJSKICUIACCQW-QWUBYWPLSA-N. The full InChI is InChI=1S/C9H12N2/c1-4-9(11)8(6-10)5-7(2)3/h4-5H,2,11H2,1,3H3/b8-5-,9-4-.
What are the key properties of (2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile?
(2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile has a molecular weight of 148.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-1-aminoprop-1-enyl]-4-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 137427629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).