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

C25H19BrN4O5 — CID 4887037

IUPAC1-(4-bromophenyl)-1'-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)N(c3ccc(Br)cc3)C2=O)C1c1ccccc1
InChIInChI=1S/C25H19BrN4O5/c1-28-20-12-11-19(30(34)35)13-16(20)14-25(21(28)15-5-3-2-4-6-15)22(31)27-24(33)29(23(25)32)18-9-7-17(26)8-10-18/h2-13,21H,14H2,1H3,(H,27,31,33)
InChIKeyOWZAHLFMWUAULW-UHFFFAOYSA-N
MW535.35 g/mol
LogP4.36
Rot. Bonds3

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

1-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4887037) has the molecular formula C25H19BrN4O5 and a molecular weight of 535.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID4887037
Molecular FormulaC25H19BrN4O5
Molecular Weight535.35 g/mol
Exact Mass534.05
IUPAC Name1-(4-bromophenyl)-1'-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)N(c3ccc(Br)cc3)C2=O)C1c1ccccc1
InChIInChI=1S/C25H19BrN4O5/c1-28-20-12-11-19(30(34)35)13-16(20)14-25(21(28)15-5-3-2-4-6-15)22(31)27-24(33)29(23(25)32)18-9-7-17(26)8-10-18/h2-13,21H,14H2,1H3,(H,27,31,33)
InChIKeyOWZAHLFMWUAULW-UHFFFAOYSA-N
XLogP4.36
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
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-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4887037) is 1-(4-bromophenyl)-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-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-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)N(c3ccc(Br)cc3)C2=O)C1c1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is OWZAHLFMWUAULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O5/c1-28-20-12-11-19(30(34)35)13-16(20)14-25(21(28)15-5-3-2-4-6-15)22(31)27-24(33)29(23(25)32)18-9-7-17(26)8-10-18/h2-13,21H,14H2,1H3,(H,27,31,33).
What are the key properties of 1-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 535.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4887037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).