5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile

C16H15N3O4 — CID 71081079

IUPAC5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3C(O)CCN3C2=O)c2c1OCCC2
InChIInChI=1S/C16H15N3O4/c17-8-9-3-4-11(10-2-1-7-23-14(9)10)19-15(21)13-12(20)5-6-18(13)16(19)22/h3-4,12-13,20H,1-2,5-7H2/t12?,13-/m0/s1
InChIKeyNBIGWXCAXAXJNU-ABLWVSNPSA-N
MW313.31 g/mol
LogP0.79
Rot. Bonds1

About 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile

5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile (PubChem CID 71081079) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile.

Molecular Properties

Compound Name5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile
PubChem CID71081079
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3C(O)CCN3C2=O)c2c1OCCC2
InChIInChI=1S/C16H15N3O4/c17-8-9-3-4-11(10-2-1-7-23-14(9)10)19-15(21)13-12(20)5-6-18(13)16(19)22/h3-4,12-13,20H,1-2,5-7H2/t12?,13-/m0/s1
InChIKeyNBIGWXCAXAXJNU-ABLWVSNPSA-N
XLogP0.79
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-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 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile?
The IUPAC name of 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile (CID 71081079) is 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile.
What is the SMILES notation for 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile?
The canonical SMILES for 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile is N#Cc1ccc(N2C(=O)[C@@H]3C(O)CCN3C2=O)c2c1OCCC2.
What is the InChIKey of 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile?
The InChIKey is NBIGWXCAXAXJNU-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H15N3O4/c17-8-9-3-4-11(10-2-1-7-23-14(9)10)19-15(21)13-12(20)5-6-18(13)16(19)22/h3-4,12-13,20H,1-2,5-7H2/t12?,13-/m0/s1.
What are the key properties of 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile?
5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile has a molecular weight of 313.31 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile is sourced from PubChem (CID 71081079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).