[(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate

C13H11N3O4 — CID 172906745

IUPAC[(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate
SMILESN/C(=N/OC(=O)c1ccc[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O4/c14-12(16-20-13(17)9-2-1-5-15-9)8-3-4-10-11(6-8)19-7-18-10/h1-6,15H,7H2,(H2,14,16)
InChIKeyJENBMKRFNODYPK-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.22
Rot. Bonds3

About [(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate

[(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate (PubChem CID 172906745) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is [(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate
PubChem CID172906745
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name[(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate
SMILESN/C(=N/OC(=O)c1ccc[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O4/c14-12(16-20-13(17)9-2-1-5-15-9)8-3-4-10-11(6-8)19-7-18-10/h1-6,15H,7H2,(H2,14,16)
InChIKeyJENBMKRFNODYPK-UHFFFAOYSA-N
XLogP1.22
TPSA98.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
CID 2977043
2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone
CID 63750334
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544072
[[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
CID 135478622
N'-hydrazinyl-1,3-benzodioxole-5-carboximidamide
CID 144611509
N-(2-oxo-1H-pyridin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110744331
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
furo[2,3-f][1,3]benzodioxol-6-yl(1H-pyrrol-2-yl)methanone
CID 47411580
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923
CID 59303845
CID 59303845
N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide
CID 143910152

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate (CID 172906745) is [(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate is N/C(=N/OC(=O)c1ccc[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of [(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate?
The InChIKey is JENBMKRFNODYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c14-12(16-20-13(17)9-2-1-5-15-9)8-3-4-10-11(6-8)19-7-18-10/h1-6,15H,7H2,(H2,14,16).
What are the key properties of [(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate?
[(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 172906745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).