3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile

C11H13N3O — CID 54196567

IUPAC3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cccn1C
InChIInChI=1S/C11H13N3O/c1-13(2)8-9(7-12)11(15)10-5-4-6-14(10)3/h4-6,8H,1-3H3
InChIKeyPMFLUPIJKUYWMT-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.18
Rot. Bonds3

About 3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile

3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile (PubChem CID 54196567) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
PubChem CID54196567
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cccn1C
InChIInChI=1S/C11H13N3O/c1-13(2)8-9(7-12)11(15)10-5-4-6-14(10)3/h4-6,8H,1-3H3
InChIKeyPMFLUPIJKUYWMT-UHFFFAOYSA-N
XLogP1.18
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile (CID 54196567) is 3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile is CN(C)C=C(C#N)C(=O)c1cccn1C.
What is the InChIKey of 3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
The InChIKey is PMFLUPIJKUYWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-13(2)8-9(7-12)11(15)10-5-4-6-14(10)3/h4-6,8H,1-3H3.
What are the key properties of 3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile?
3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile has a molecular weight of 203.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 54196567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).