3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C14H12N8O2 — CID 169346372

IUPAC3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1NC(=O)N(c2cccc(NC=C(C#N)c3nn[nH]n3)c2)C1=O
InChIInChI=1S/C14H12N8O2/c1-8-13(23)22(14(24)17-8)11-4-2-3-10(5-11)16-7-9(6-15)12-18-20-21-19-12/h2-5,7-8,16H,1H3,(H,17,24)(H,18,19,20,21)
InChIKeyCPYWAFFYLFUAKA-UHFFFAOYSA-N
MW324.30 g/mol
LogP0.62
Rot. Bonds4

About 3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346372) has the molecular formula C14H12N8O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346372
Molecular FormulaC14H12N8O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1NC(=O)N(c2cccc(NC=C(C#N)c3nn[nH]n3)c2)C1=O
InChIInChI=1S/C14H12N8O2/c1-8-13(23)22(14(24)17-8)11-4-2-3-10(5-11)16-7-9(6-15)12-18-20-21-19-12/h2-5,7-8,16H,1H3,(H,17,24)(H,18,19,20,21)
InChIKeyCPYWAFFYLFUAKA-UHFFFAOYSA-N
XLogP0.62
TPSA139.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346372) is 3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC1NC(=O)N(c2cccc(NC=C(C#N)c3nn[nH]n3)c2)C1=O.
What is the InChIKey of 3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is CPYWAFFYLFUAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N8O2/c1-8-13(23)22(14(24)17-8)11-4-2-3-10(5-11)16-7-9(6-15)12-18-20-21-19-12/h2-5,7-8,16H,1H3,(H,17,24)(H,18,19,20,21).
What are the key properties of 3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 324.30 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).