magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide

C30H26BrClMgN4O3 — CID 158278040

IUPACmagnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide
SMILESCCOC(=O)Cl.N#Cc1ccccc1N.O=c1nc(-c2ccccc2)c2ccccc2[nH]1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C14H10N2O.C7H6N2.C6H5.C3H5ClO2.BrH.Mg/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10;8-5-6-3-1-2-4-7(6)9;1-2-4-6-5-3-1;1-2-6-3(4)5;;/h1-9H,(H,15,16,17);1-4H,9H2;1-5H;2H2,1H3;1H;/q;;-1;;;+2/p-1
InChIKeyAQKIEDKEOSLCLW-UHFFFAOYSA-M
MW630.23 g/mol
LogP3.22
Rot. Bonds2

About magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide

magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide (PubChem CID 158278040) has the molecular formula C30H26BrClMgN4O3 and a molecular weight of 630.23 g/mol. Its IUPAC name is magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide.

Molecular Properties

Compound Namemagnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide
PubChem CID158278040
Molecular FormulaC30H26BrClMgN4O3
Molecular Weight630.23 g/mol
Exact Mass628.07
IUPAC Namemagnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide
SMILESCCOC(=O)Cl.N#Cc1ccccc1N.O=c1nc(-c2ccccc2)c2ccccc2[nH]1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C14H10N2O.C7H6N2.C6H5.C3H5ClO2.BrH.Mg/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10;8-5-6-3-1-2-4-7(6)9;1-2-4-6-5-3-1;1-2-6-3(4)5;;/h1-9H,(H,15,16,17);1-4H,9H2;1-5H;2H2,1H3;1H;/q;;-1;;;+2/p-1
InChIKeyAQKIEDKEOSLCLW-UHFFFAOYSA-M
XLogP3.22
TPSA121.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.23
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethane;4-phenyl-1H-quinazolin-2-one
CID 159100188
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 5-cyano-6-(dimethylamino)-2-phenylpyridine-3-carboxylate
CID 1489423
ethyl 2-amino-6-cyanobenzoate
CID 91873808
5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate
CID 174459938
diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate
CID 13060472
ethyl 4-chloro-9H-carbazole-2-carboxylate
CID 59626415
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl 3-amino-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxylate
CID 11369716
ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
CID 102482698
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442

Frequently Asked Questions

What is the IUPAC name of magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide?
The IUPAC name of magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide (CID 158278040) is magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide.
What is the SMILES notation for magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide?
The canonical SMILES for magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide is CCOC(=O)Cl.N#Cc1ccccc1N.O=c1nc(-c2ccccc2)c2ccccc2[nH]1.[Br-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide?
The InChIKey is AQKIEDKEOSLCLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10N2O.C7H6N2.C6H5.C3H5ClO2.BrH.Mg/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10;8-5-6-3-1-2-4-7(6)9;1-2-4-6-5-3-1;1-2-6-3(4)5;;/h1-9H,(H,15,16,17);1-4H,9H2;1-5H;2H2,1H3;1H;/q;;-1;;;+2/p-1.
What are the key properties of magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide?
magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide has a molecular weight of 630.23 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-aminobenzonitrile;benzene;ethyl carbonochloridate;4-phenyl-1H-quinazolin-2-one;bromide is sourced from PubChem (CID 158278040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).