(2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol

C10H17N2OP — CID 167118100

IUPAC(2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol
SMILESC=C/C=C(\C=N\C)C(O)C1CPCN1
InChIInChI=1S/C10H17N2OP/c1-3-4-8(5-11-2)10(13)9-6-14-7-12-9/h3-5,9-10,12-14H,1,6-7H2,2H3/b8-4+,11-5+
InChIKeyAGXOTACMQMGANN-JNKBEKGTSA-N
MW212.23 g/mol
LogP0.77
Rot. Bonds4

About (2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol

(2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol (PubChem CID 167118100) has the molecular formula C10H17N2OP and a molecular weight of 212.23 g/mol. Its IUPAC name is (2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol.

Molecular Properties

Compound Name(2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol
PubChem CID167118100
Molecular FormulaC10H17N2OP
Molecular Weight212.23 g/mol
Exact Mass212.11
IUPAC Name(2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol
SMILESC=C/C=C(\C=N\C)C(O)C1CPCN1
InChIInChI=1S/C10H17N2OP/c1-3-4-8(5-11-2)10(13)9-6-14-7-12-9/h3-5,9-10,12-14H,1,6-7H2,2H3/b8-4+,11-5+
InChIKeyAGXOTACMQMGANN-JNKBEKGTSA-N
XLogP0.77
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol?
The IUPAC name of (2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol (CID 167118100) is (2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol.
What is the SMILES notation for (2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol?
The canonical SMILES for (2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol is C=C/C=C(\C=N\C)C(O)C1CPCN1.
What is the InChIKey of (2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol?
The InChIKey is AGXOTACMQMGANN-JNKBEKGTSA-N. The full InChI is InChI=1S/C10H17N2OP/c1-3-4-8(5-11-2)10(13)9-6-14-7-12-9/h3-5,9-10,12-14H,1,6-7H2,2H3/b8-4+,11-5+.
What are the key properties of (2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol?
(2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol has a molecular weight of 212.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1,3-azaphospholidin-5-yl)-2-(methyliminomethyl)penta-2,4-dien-1-ol is sourced from PubChem (CID 167118100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).