3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde

C12H16MnN4O2 — CID 87429709

IUPAC3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde
SMILESNCC(N)c1cc[nH]c1C=O.O=Cc1ccc[nH]1.[Mn]
InChIInChI=1S/C7H11N3O.C5H5NO.Mn/c8-3-6(9)5-1-2-10-7(5)4-11;7-4-5-2-1-3-6-5;/h1-2,4,6,10H,3,8-9H2;1-4,6H;
InChIKeyOCTQAAODAXJOTF-UHFFFAOYSA-N
MW303.22 g/mol
LogP0.61
Rot. Bonds4

About 3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde

3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde (PubChem CID 87429709) has the molecular formula C12H16MnN4O2 and a molecular weight of 303.22 g/mol. Its IUPAC name is 3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde
PubChem CID87429709
Molecular FormulaC12H16MnN4O2
Molecular Weight303.22 g/mol
Exact Mass303.07
IUPAC Name3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde
SMILESNCC(N)c1cc[nH]c1C=O.O=Cc1ccc[nH]1.[Mn]
InChIInChI=1S/C7H11N3O.C5H5NO.Mn/c8-3-6(9)5-1-2-10-7(5)4-11;7-4-5-2-1-3-6-5;/h1-2,4,6,10H,3,8-9H2;1-4,6H;
InChIKeyOCTQAAODAXJOTF-UHFFFAOYSA-N
XLogP0.61
TPSA117.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde (CID 87429709) is 3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde is NCC(N)c1cc[nH]c1C=O.O=Cc1ccc[nH]1.[Mn].
What is the InChIKey of 3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde?
The InChIKey is OCTQAAODAXJOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O.C5H5NO.Mn/c8-3-6(9)5-1-2-10-7(5)4-11;7-4-5-2-1-3-6-5;/h1-2,4,6,10H,3,8-9H2;1-4,6H;.
What are the key properties of 3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde?
3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde has a molecular weight of 303.22 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 87429709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).