(3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine

C13H17N3 — CID 126663390

IUPAC(3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine
SMILESC=CNC1=NC=C/C1=C(C)\C(=C\C)\C=N\C
InChIInChI=1S/C13H17N3/c1-5-11(9-14-4)10(3)12-7-8-16-13(12)15-6-2/h5-9H,2H2,1,3-4H3,(H,15,16)/b11-5+,12-10+,14-9+
InChIKeyXXMVNIUXYUQCGI-WSBCVAICSA-N
MW215.30 g/mol
LogP2.61
Rot. Bonds3

About (3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine

(3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine (PubChem CID 126663390) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is (3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine.

Molecular Properties

Compound Name(3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine
PubChem CID126663390
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name(3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine
SMILESC=CNC1=NC=C/C1=C(C)\C(=C\C)\C=N\C
InChIInChI=1S/C13H17N3/c1-5-11(9-14-4)10(3)12-7-8-16-13(12)15-6-2/h5-9H,2H2,1,3-4H3,(H,15,16)/b11-5+,12-10+,14-9+
InChIKeyXXMVNIUXYUQCGI-WSBCVAICSA-N
XLogP2.61
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine?
The IUPAC name of (3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine (CID 126663390) is (3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine.
What is the SMILES notation for (3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine?
The canonical SMILES for (3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine is C=CNC1=NC=C/C1=C(C)\C(=C\C)\C=N\C.
What is the InChIKey of (3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine?
The InChIKey is XXMVNIUXYUQCGI-WSBCVAICSA-N. The full InChI is InChI=1S/C13H17N3/c1-5-11(9-14-4)10(3)12-7-8-16-13(12)15-6-2/h5-9H,2H2,1,3-4H3,(H,15,16)/b11-5+,12-10+,14-9+.
What are the key properties of (3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine?
(3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine has a molecular weight of 215.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-ethenyl-3-[(Z)-3-(methyliminomethyl)pent-3-en-2-ylidene]pyrrol-2-amine is sourced from PubChem (CID 126663390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).