[1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate

C12H18N2O2 — CID 2800139

IUPAC[1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
SMILESCCCCCC(=O)ON=C(C)c1cc[nH]c1
InChIInChI=1S/C12H18N2O2/c1-3-4-5-6-12(15)16-14-10(2)11-7-8-13-9-11/h7-9,13H,3-6H2,1-2H3
InChIKeyHTPXPMBGHZEXKU-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.86
Rot. Bonds6

About [1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate

[1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate (PubChem CID 2800139) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate.

Molecular Properties

Compound Name[1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
PubChem CID2800139
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
SMILESCCCCCC(=O)ON=C(C)c1cc[nH]c1
InChIInChI=1S/C12H18N2O2/c1-3-4-5-6-12(15)16-14-10(2)11-7-8-13-9-11/h7-9,13H,3-6H2,1-2H3
InChIKeyHTPXPMBGHZEXKU-UHFFFAOYSA-N
XLogP2.86
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate?
The IUPAC name of [1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate (CID 2800139) is [1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate.
What is the SMILES notation for [1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate?
The canonical SMILES for [1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate is CCCCCC(=O)ON=C(C)c1cc[nH]c1.
What is the InChIKey of [1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate?
The InChIKey is HTPXPMBGHZEXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-4-5-6-12(15)16-14-10(2)11-7-8-13-9-11/h7-9,13H,3-6H2,1-2H3.
What are the key properties of [1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate?
[1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate has a molecular weight of 222.29 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate is sourced from PubChem (CID 2800139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).