(Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide

C13H15ClN4 — CID 118650802

IUPAC(Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide
SMILESC=C(/N=C(N)/C=C\C)C1=CNC2NC=C(Cl)C=C12
InChIInChI=1S/C13H15ClN4/c1-3-4-12(15)18-8(2)11-7-17-13-10(11)5-9(14)6-16-13/h3-7,13,16-17H,2H2,1H3,(H2,15,18)/b4-3-
InChIKeyBBTZPOACPLSZQE-ARJAWSKDSA-N
MW262.74 g/mol
LogP1.86
Rot. Bonds3

About (Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide

(Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide (PubChem CID 118650802) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is (Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide
PubChem CID118650802
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC Name(Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide
SMILESC=C(/N=C(N)/C=C\C)C1=CNC2NC=C(Cl)C=C12
InChIInChI=1S/C13H15ClN4/c1-3-4-12(15)18-8(2)11-7-17-13-10(11)5-9(14)6-16-13/h3-7,13,16-17H,2H2,1H3,(H2,15,18)/b4-3-
InChIKeyBBTZPOACPLSZQE-ARJAWSKDSA-N
XLogP1.86
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide?
The IUPAC name of (Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide (CID 118650802) is (Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide.
What is the SMILES notation for (Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide?
The canonical SMILES for (Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide is C=C(/N=C(N)/C=C\C)C1=CNC2NC=C(Cl)C=C12.
What is the InChIKey of (Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide?
The InChIKey is BBTZPOACPLSZQE-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H15ClN4/c1-3-4-12(15)18-8(2)11-7-17-13-10(11)5-9(14)6-16-13/h3-7,13,16-17H,2H2,1H3,(H2,15,18)/b4-3-.
What are the key properties of (Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide?
(Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide has a molecular weight of 262.74 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[1-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethenyl]but-2-enimidamide is sourced from PubChem (CID 118650802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).