4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile

C10H7N3 — CID 88647092

IUPAC4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile
SMILESC#CCn1cc(C#N)c(CC#N)c1
InChIInChI=1S/C10H7N3/c1-2-5-13-7-9(3-4-11)10(6-12)8-13/h1,7-8H,3,5H2
InChIKeyUMMYUEJNXHHEAH-UHFFFAOYSA-N
MW169.19 g/mol
LogP1.06
Rot. Bonds2

About 4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile

4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile (PubChem CID 88647092) has the molecular formula C10H7N3 and a molecular weight of 169.19 g/mol. Its IUPAC name is 4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile
PubChem CID88647092
Molecular FormulaC10H7N3
Molecular Weight169.19 g/mol
Exact Mass169.06
IUPAC Name4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile
SMILESC#CCn1cc(C#N)c(CC#N)c1
InChIInChI=1S/C10H7N3/c1-2-5-13-7-9(3-4-11)10(6-12)8-13/h1,7-8H,3,5H2
InChIKeyUMMYUEJNXHHEAH-UHFFFAOYSA-N
XLogP1.06
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile?
The IUPAC name of 4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile (CID 88647092) is 4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile?
The canonical SMILES for 4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile is C#CCn1cc(C#N)c(CC#N)c1.
What is the InChIKey of 4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile?
The InChIKey is UMMYUEJNXHHEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3/c1-2-5-13-7-9(3-4-11)10(6-12)8-13/h1,7-8H,3,5H2.
What are the key properties of 4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile?
4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile has a molecular weight of 169.19 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile is sourced from PubChem (CID 88647092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).