2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile

C9H4N4O — CID 87248184

IUPAC2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)NC1=O
InChIInChI=1S/C9H4N4O/c1-5-7(4-12)8(13-9(5)14)6(2-10)3-11/h1H3,(H,13,14)
InChIKeyKRHYVDPRGSPVRB-UHFFFAOYSA-N
MW184.16 g/mol
LogP0.26
Rot. Bonds

About 2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile

2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile (PubChem CID 87248184) has the molecular formula C9H4N4O and a molecular weight of 184.16 g/mol. Its IUPAC name is 2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile
PubChem CID87248184
Molecular FormulaC9H4N4O
Molecular Weight184.16 g/mol
Exact Mass184.04
IUPAC Name2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)NC1=O
InChIInChI=1S/C9H4N4O/c1-5-7(4-12)8(13-9(5)14)6(2-10)3-11/h1H3,(H,13,14)
InChIKeyKRHYVDPRGSPVRB-UHFFFAOYSA-N
XLogP0.26
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile (CID 87248184) is 2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)NC1=O.
What is the InChIKey of 2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile?
The InChIKey is KRHYVDPRGSPVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N4O/c1-5-7(4-12)8(13-9(5)14)6(2-10)3-11/h1H3,(H,13,14).
What are the key properties of 2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile?
2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile has a molecular weight of 184.16 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-methyl-5-oxopyrrol-2-ylidene)propanedinitrile is sourced from PubChem (CID 87248184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).