1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C19H16N4O5 — CID 4887792

IUPAC1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)C1c1ccccc1
InChIInChI=1S/C19H16N4O5/c1-22-14-8-7-13(23(27)28)9-12(14)10-19(15(22)11-5-3-2-4-6-11)16(24)20-18(26)21-17(19)25/h2-9,15H,10H2,1H3,(H2,20,21,24,25,26)
InChIKeyBEJYCGHGVCHSJA-UHFFFAOYSA-N
MW380.36 g/mol
LogP1.68
Rot. Bonds2

About 1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4887792) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID4887792
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)C1c1ccccc1
InChIInChI=1S/C19H16N4O5/c1-22-14-8-7-13(23(27)28)9-12(14)10-19(15(22)11-5-3-2-4-6-11)16(24)20-18(26)21-17(19)25/h2-9,15H,10H2,1H3,(H2,20,21,24,25,26)
InChIKeyBEJYCGHGVCHSJA-UHFFFAOYSA-N
XLogP1.68
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4887792) is 1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)C1c1ccccc1.
What is the InChIKey of 1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is BEJYCGHGVCHSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-22-14-8-7-13(23(27)28)9-12(14)10-19(15(22)11-5-3-2-4-6-11)16(24)20-18(26)21-17(19)25/h2-9,15H,10H2,1H3,(H2,20,21,24,25,26).
What are the key properties of 1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 380.36 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4887792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).