[(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid

C9H14BNO2 — CID 168940251

IUPAC[(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid
SMILESC/C=c1/[nH]c(B(O)O)c/c1=C/CC
InChIInChI=1S/C9H14BNO2/c1-3-5-7-6-9(10(12)13)11-8(7)4-2/h4-6,11-13H,3H2,1-2H3/b7-5-,8-4+
InChIKeyZXGRESZMQCJLPB-DZAKWUEVSA-N
MW179.03 g/mol
LogP-1.31
Rot. Bonds2

About [(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid

[(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid (PubChem CID 168940251) has the molecular formula C9H14BNO2 and a molecular weight of 179.03 g/mol. Its IUPAC name is [(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid.

Molecular Properties

Compound Name[(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid
PubChem CID168940251
Molecular FormulaC9H14BNO2
Molecular Weight179.03 g/mol
Exact Mass179.11
IUPAC Name[(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid
SMILESC/C=c1/[nH]c(B(O)O)c/c1=C/CC
InChIInChI=1S/C9H14BNO2/c1-3-5-7-6-9(10(12)13)11-8(7)4-2/h4-6,11-13H,3H2,1-2H3/b7-5-,8-4+
InChIKeyZXGRESZMQCJLPB-DZAKWUEVSA-N
XLogP-1.31
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.03
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid?
The IUPAC name of [(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid (CID 168940251) is [(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid.
What is the SMILES notation for [(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid?
The canonical SMILES for [(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid is C/C=c1/[nH]c(B(O)O)c/c1=C/CC.
What is the InChIKey of [(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid?
The InChIKey is ZXGRESZMQCJLPB-DZAKWUEVSA-N. The full InChI is InChI=1S/C9H14BNO2/c1-3-5-7-6-9(10(12)13)11-8(7)4-2/h4-6,11-13H,3H2,1-2H3/b7-5-,8-4+.
What are the key properties of [(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid?
[(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid has a molecular weight of 179.03 g/mol, XLogP of -1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-2-yl]boronic acid is sourced from PubChem (CID 168940251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).