(6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C16H13N3O5 — CID 70682951

IUPAC(6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@H]2C[C@H](O)CN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H13N3O5/c20-9-7-14-15(21)18(16(22)17(14)8-9)12-5-6-13(19(23)24)11-4-2-1-3-10(11)12/h1-6,9,14,20H,7-8H2/t9-,14+/m0/s1
InChIKeyKMNZKQMPKMHVAZ-LKFCYVNXSA-N
MW327.30 g/mol
LogP1.65
Rot. Bonds2

About (6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 70682951) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is (6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID70682951
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name(6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@H]2C[C@H](O)CN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H13N3O5/c20-9-7-14-15(21)18(16(22)17(14)8-9)12-5-6-13(19(23)24)11-4-2-1-3-10(11)12/h1-6,9,14,20H,7-8H2/t9-,14+/m0/s1
InChIKeyKMNZKQMPKMHVAZ-LKFCYVNXSA-N
XLogP1.65
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 70682951) is (6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@H]2C[C@H](O)CN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is KMNZKQMPKMHVAZ-LKFCYVNXSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-9-7-14-15(21)18(16(22)17(14)8-9)12-5-6-13(19(23)24)11-4-2-1-3-10(11)12/h1-6,9,14,20H,7-8H2/t9-,14+/m0/s1.
What are the key properties of (6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 327.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 70682951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).