N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide

C13H13N3O3 — CID 168654042

IUPACN-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide
SMILESO=CNc1ccc(N2C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C13H13N3O3/c17-8-14-9-3-5-10(6-4-9)16-12(18)11-2-1-7-15(11)13(16)19/h3-6,8,11H,1-2,7H2,(H,14,17)
InChIKeyADTQZKQXGIFSCB-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.19
Rot. Bonds3

About N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide

N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide (PubChem CID 168654042) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide
PubChem CID168654042
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide
SMILESO=CNc1ccc(N2C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C13H13N3O3/c17-8-14-9-3-5-10(6-4-9)16-12(18)11-2-1-7-15(11)13(16)19/h3-6,8,11H,1-2,7H2,(H,14,17)
InChIKeyADTQZKQXGIFSCB-UHFFFAOYSA-N
XLogP1.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 93242728
2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 168596967
2-thiophen-3-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 102323010
N-[4-(2-methylpiperidin-1-yl)phenyl]formamide
CID 168652769
2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564655
2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 106702937
2-(3-chloro-4-methylphenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564457
(7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 99975137
N-[3-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370990
4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
CID 99836248
4-[(8R,8aS)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
CID 99836245
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]formamide
CID 58958425

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide?
The IUPAC name of N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide (CID 168654042) is N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide.
What is the SMILES notation for N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide?
The canonical SMILES for N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide is O=CNc1ccc(N2C(=O)C3CCCN3C2=O)cc1.
What is the InChIKey of N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide?
The InChIKey is ADTQZKQXGIFSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-8-14-9-3-5-10(6-4-9)16-12(18)11-2-1-7-15(11)13(16)19/h3-6,8,11H,1-2,7H2,(H,14,17).
What are the key properties of N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide?
N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide has a molecular weight of 259.26 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide is sourced from PubChem (CID 168654042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).