(2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile

C6H5N3O2 — CID 12024419

IUPAC(2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile
SMILESCN1C(=O)N/C(=C\C#N)C1=O
InChIInChI=1S/C6H5N3O2/c1-9-5(10)4(2-3-7)8-6(9)11/h2H,1H3,(H,8,11)/b4-2-
InChIKeyYCCASFIJHSHVTM-RQOWECAXSA-N
MW151.12 g/mol
LogP-0.42
Rot. Bonds

About (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile

(2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile (PubChem CID 12024419) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile
PubChem CID12024419
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name(2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile
SMILESCN1C(=O)N/C(=C\C#N)C1=O
InChIInChI=1S/C6H5N3O2/c1-9-5(10)4(2-3-7)8-6(9)11/h2H,1H3,(H,8,11)/b4-2-
InChIKeyYCCASFIJHSHVTM-RQOWECAXSA-N
XLogP-0.42
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile (CID 12024419) is (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile is CN1C(=O)N/C(=C\C#N)C1=O.
What is the InChIKey of (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile?
The InChIKey is YCCASFIJHSHVTM-RQOWECAXSA-N. The full InChI is InChI=1S/C6H5N3O2/c1-9-5(10)4(2-3-7)8-6(9)11/h2H,1H3,(H,8,11)/b4-2-.
What are the key properties of (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile?
(2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile has a molecular weight of 151.12 g/mol, XLogP of -0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetonitrile is sourced from PubChem (CID 12024419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).