4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione

C22H14BrN3O2 — CID 162640156

IUPAC4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione
SMILESO=C1c2ccccc2C(=O)C12N=C(Nc1ccccc1Br)c1ccccc1N2
InChIInChI=1S/C22H14BrN3O2/c23-16-10-4-6-12-18(16)24-21-15-9-3-5-11-17(15)25-22(26-21)19(27)13-7-1-2-8-14(13)20(22)28/h1-12,25H,(H,24,26)
InChIKeyDASJEJDZSZGQFV-UHFFFAOYSA-N
MW432.28 g/mol
LogP4.51
Rot. Bonds1

About 4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione

4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione (PubChem CID 162640156) has the molecular formula C22H14BrN3O2 and a molecular weight of 432.28 g/mol. Its IUPAC name is 4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione
PubChem CID162640156
Molecular FormulaC22H14BrN3O2
Molecular Weight432.28 g/mol
Exact Mass431.03
IUPAC Name4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione
SMILESO=C1c2ccccc2C(=O)C12N=C(Nc1ccccc1Br)c1ccccc1N2
InChIInChI=1S/C22H14BrN3O2/c23-16-10-4-6-12-18(16)24-21-15-9-3-5-11-17(15)25-22(26-21)19(27)13-7-1-2-8-14(13)20(22)28/h1-12,25H,(H,24,26)
InChIKeyDASJEJDZSZGQFV-UHFFFAOYSA-N
XLogP4.51
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethylanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione
CID 162640170
3-(2-bromoanilino)-1H-pyridazin-6-one
CID 54767794
2-(2-bromophenyl)-2-phenyl-1H-indol-3-one
CID 10959434
2-[(2-bromophenyl)methyl]-2-methyl-1H-indol-3-one
CID 172635518
4-(2-bromoanilino)-5-chloro-1H-pyrimidin-6-one
CID 136970599
2-[(2S)-2-(2-bromophenyl)-3-oxo-1H-indol-2-yl]acetaldehyde
CID 71608158
(2S)-2-(2-bromophenyl)-2-prop-2-enyl-1H-indol-3-one
CID 101241045
1,2-bis(2-bromophenyl)hydrazine
CID 139124202
methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate
CID 139554600
N-(2-bromophenyl)-2-chloroaniline
CID 14022259
3-[[4-(2-bromoanilino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzonitrile
CID 136644522
3-(2-bromoanilino)-1-methylquinolin-2-one
CID 24906050

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione?
The IUPAC name of 4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione (CID 162640156) is 4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione.
What is the SMILES notation for 4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione?
The canonical SMILES for 4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione is O=C1c2ccccc2C(=O)C12N=C(Nc1ccccc1Br)c1ccccc1N2.
What is the InChIKey of 4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione?
The InChIKey is DASJEJDZSZGQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O2/c23-16-10-4-6-12-18(16)24-21-15-9-3-5-11-17(15)25-22(26-21)19(27)13-7-1-2-8-14(13)20(22)28/h1-12,25H,(H,24,26).
What are the key properties of 4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione?
4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione has a molecular weight of 432.28 g/mol, XLogP of 4.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)spiro[1H-quinazoline-2,2'-indene]-1',3'-dione is sourced from PubChem (CID 162640156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).