1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate

C11H14N3O3- — CID 91092011

IUPAC1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate
SMILESC=C1C=CC(=O)N1CC(=O)NCNC([O-])=CC
InChIInChI=1S/C11H15N3O3/c1-3-9(15)12-7-13-10(16)6-14-8(2)4-5-11(14)17/h3-5,12,15H,2,6-7H2,1H3,(H,13,16)/p-1
InChIKeyOPPVRMSLVBEIFC-UHFFFAOYSA-M
MW236.25 g/mol
LogP-1.22
Rot. Bonds5

About 1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate

1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate (PubChem CID 91092011) has the molecular formula C11H14N3O3- and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate.

Molecular Properties

Compound Name1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate
PubChem CID91092011
Molecular FormulaC11H14N3O3-
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate
SMILESC=C1C=CC(=O)N1CC(=O)NCNC([O-])=CC
InChIInChI=1S/C11H15N3O3/c1-3-9(15)12-7-13-10(16)6-14-8(2)4-5-11(14)17/h3-5,12,15H,2,6-7H2,1H3,(H,13,16)/p-1
InChIKeyOPPVRMSLVBEIFC-UHFFFAOYSA-M
XLogP-1.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate?
The IUPAC name of 1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate (CID 91092011) is 1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate.
What is the SMILES notation for 1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate?
The canonical SMILES for 1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate is C=C1C=CC(=O)N1CC(=O)NCNC([O-])=CC.
What is the InChIKey of 1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate?
The InChIKey is OPPVRMSLVBEIFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15N3O3/c1-3-9(15)12-7-13-10(16)6-14-8(2)4-5-11(14)17/h3-5,12,15H,2,6-7H2,1H3,(H,13,16)/p-1.
What are the key properties of 1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate?
1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate has a molecular weight of 236.25 g/mol, XLogP of -1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate is sourced from PubChem (CID 91092011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).