2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile

C9H7N3O — CID 102182422

IUPAC2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile
SMILESCn1ccc(C(O)=C(C#N)C#N)c1
InChIInChI=1S/C9H7N3O/c1-12-3-2-7(6-12)9(13)8(4-10)5-11/h2-3,6,13H,1H3
InChIKeyMAERUNBXJCWRMQ-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.34
Rot. Bonds1

About 2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile

2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile (PubChem CID 102182422) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile
PubChem CID102182422
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile
SMILESCn1ccc(C(O)=C(C#N)C#N)c1
InChIInChI=1S/C9H7N3O/c1-12-3-2-7(6-12)9(13)8(4-10)5-11/h2-3,6,13H,1H3
InChIKeyMAERUNBXJCWRMQ-UHFFFAOYSA-N
XLogP1.34
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile (CID 102182422) is 2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile is Cn1ccc(C(O)=C(C#N)C#N)c1.
What is the InChIKey of 2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile?
The InChIKey is MAERUNBXJCWRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-12-3-2-7(6-12)9(13)8(4-10)5-11/h2-3,6,13H,1H3.
What are the key properties of 2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile?
2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile has a molecular weight of 173.17 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(1-methylpyrrol-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 102182422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).