(8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione

C19H18N4O4 — CID 2078821

IUPAC(8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione
SMILESO=C1N(c2ccccc2)C(=O)N(c2ccccc2)[C@]2(C[N+](=O)[O-])CCCN12
InChIInChI=1S/C19H18N4O4/c24-17-20-13-7-12-19(20,14-21(26)27)23(16-10-5-2-6-11-16)18(25)22(17)15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2/t19-/m0/s1
InChIKeyDSIREJZCGFYRQC-IBGZPJMESA-N
MW366.38 g/mol
LogP3.32
Rot. Bonds4

About (8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione

(8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione (PubChem CID 2078821) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione.

Molecular Properties

Compound Name(8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione
PubChem CID2078821
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione
SMILESO=C1N(c2ccccc2)C(=O)N(c2ccccc2)[C@]2(C[N+](=O)[O-])CCCN12
InChIInChI=1S/C19H18N4O4/c24-17-20-13-7-12-19(20,14-21(26)27)23(16-10-5-2-6-11-16)18(25)22(17)15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2/t19-/m0/s1
InChIKeyDSIREJZCGFYRQC-IBGZPJMESA-N
XLogP3.32
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione?
The IUPAC name of (8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione (CID 2078821) is (8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione.
What is the SMILES notation for (8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione?
The canonical SMILES for (8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione is O=C1N(c2ccccc2)C(=O)N(c2ccccc2)[C@]2(C[N+](=O)[O-])CCCN12.
What is the InChIKey of (8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione?
The InChIKey is DSIREJZCGFYRQC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N4O4/c24-17-20-13-7-12-19(20,14-21(26)27)23(16-10-5-2-6-11-16)18(25)22(17)15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2/t19-/m0/s1.
What are the key properties of (8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione?
(8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione has a molecular weight of 366.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione is sourced from PubChem (CID 2078821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).