1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine

C12H16N4O — CID 175241696

IUPAC1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine
SMILESNCC/N=C/c1ccc[nH]1.O=Cc1ccc[nH]1
InChIInChI=1S/C7H11N3.C5H5NO/c8-3-5-9-6-7-2-1-4-10-7;7-4-5-2-1-3-6-5/h1-2,4,6,10H,3,5,8H2;1-4,6H/b9-6+;
InChIKeyPEEVJWZCAPMXNK-MLBSPLJJSA-N
MW232.29 g/mol
LogP1.22
Rot. Bonds4

About 1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine

1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine (PubChem CID 175241696) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine.

Molecular Properties

Compound Name1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine
PubChem CID175241696
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine
SMILESNCC/N=C/c1ccc[nH]1.O=Cc1ccc[nH]1
InChIInChI=1S/C7H11N3.C5H5NO/c8-3-5-9-6-7-2-1-4-10-7;7-4-5-2-1-3-6-5/h1-2,4,6,10H,3,5,8H2;1-4,6H/b9-6+;
InChIKeyPEEVJWZCAPMXNK-MLBSPLJJSA-N
XLogP1.22
TPSA87.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine?
The IUPAC name of 1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine (CID 175241696) is 1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine.
What is the SMILES notation for 1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine?
The canonical SMILES for 1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine is NCC/N=C/c1ccc[nH]1.O=Cc1ccc[nH]1.
What is the InChIKey of 1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine?
The InChIKey is PEEVJWZCAPMXNK-MLBSPLJJSA-N. The full InChI is InChI=1S/C7H11N3.C5H5NO/c8-3-5-9-6-7-2-1-4-10-7;7-4-5-2-1-3-6-5/h1-2,4,6,10H,3,5,8H2;1-4,6H/b9-6+;.
What are the key properties of 1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine?
1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine has a molecular weight of 232.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine is sourced from PubChem (CID 175241696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).