4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile

C18H15N3O3 — CID 22252961

IUPAC4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile
SMILESCOC1CCN2C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C12
InChIInChI=1S/C18H15N3O3/c1-24-15-8-9-20-16(15)17(22)21(18(20)23)14-7-6-11(10-19)12-4-2-3-5-13(12)14/h2-7,15-16H,8-9H2,1H3
InChIKeyCTQCEUZZFJEWKZ-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.27
Rot. Bonds2

About 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile

4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile (PubChem CID 22252961) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile
PubChem CID22252961
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile
SMILESCOC1CCN2C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C12
InChIInChI=1S/C18H15N3O3/c1-24-15-8-9-20-16(15)17(22)21(18(20)23)14-7-6-11(10-19)12-4-2-3-5-13(12)14/h2-7,15-16H,8-9H2,1H3
InChIKeyCTQCEUZZFJEWKZ-UHFFFAOYSA-N
XLogP2.27
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile?
The IUPAC name of 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile (CID 22252961) is 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile?
The canonical SMILES for 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile is COC1CCN2C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C12.
What is the InChIKey of 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile?
The InChIKey is CTQCEUZZFJEWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-24-15-8-9-20-16(15)17(22)21(18(20)23)14-7-6-11(10-19)12-4-2-3-5-13(12)14/h2-7,15-16H,8-9H2,1H3.
What are the key properties of 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile?
4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile is sourced from PubChem (CID 22252961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).