(E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine

C10H16N4 — CID 163522050

IUPAC(E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine
SMILESC#C/N=C(/C=C(/N)CN)N1CCCC1
InChIInChI=1S/C10H16N4/c1-2-13-10(7-9(12)8-11)14-5-3-4-6-14/h1,7H,3-6,8,11-12H2/b9-7+,13-10-
InChIKeyDLRCTZUOPMFIDN-KCOVVYJESA-N
MW192.27 g/mol
LogP-0.13
Rot. Bonds2

About (E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine

(E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine (PubChem CID 163522050) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is (E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine
PubChem CID163522050
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name(E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine
SMILESC#C/N=C(/C=C(/N)CN)N1CCCC1
InChIInChI=1S/C10H16N4/c1-2-13-10(7-9(12)8-11)14-5-3-4-6-14/h1,7H,3-6,8,11-12H2/b9-7+,13-10-
InChIKeyDLRCTZUOPMFIDN-KCOVVYJESA-N
XLogP-0.13
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine?
The IUPAC name of (E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine (CID 163522050) is (E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine.
What is the SMILES notation for (E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine?
The canonical SMILES for (E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine is C#C/N=C(/C=C(/N)CN)N1CCCC1.
What is the InChIKey of (E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine?
The InChIKey is DLRCTZUOPMFIDN-KCOVVYJESA-N. The full InChI is InChI=1S/C10H16N4/c1-2-13-10(7-9(12)8-11)14-5-3-4-6-14/h1,7H,3-6,8,11-12H2/b9-7+,13-10-.
What are the key properties of (E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine?
(E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine has a molecular weight of 192.27 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethynylimino-4-pyrrolidin-1-ylbut-2-ene-1,2-diamine is sourced from PubChem (CID 163522050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).