2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione

C19H13NO3 — CID 102362269

IUPAC2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione
SMILESCc1ccc(-c2c(N)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C19H13NO3/c1-10-6-8-11(9-7-10)14-15-16(21)12-4-2-3-5-13(12)17(22)18(15)23-19(14)20/h2-9H,20H2,1H3
InChIKeyDMHHBZWBYWCCCA-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.61
Rot. Bonds1

About 2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione

2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 102362269) has the molecular formula C19H13NO3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID102362269
Molecular FormulaC19H13NO3
Molecular Weight303.32 g/mol
Exact Mass303.09
IUPAC Name2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione
SMILESCc1ccc(-c2c(N)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C19H13NO3/c1-10-6-8-11(9-7-10)14-15-16(21)12-4-2-3-5-13(12)17(22)18(15)23-19(14)20/h2-9H,20H2,1H3
InChIKeyDMHHBZWBYWCCCA-UHFFFAOYSA-N
XLogP3.61
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
CID 141466102
4-[4,9-dioxo-2-(trifluoromethyl)benzo[f][1]benzofuran-3-yl]benzaldehyde
CID 71545324
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
CID 54202372
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
fluoren-9-one;4-methylbenzaldehyde
CID 19356892
2-aminobenzo[f][1]benzofuran-4,9-dione
CID 123549190
2-methyl-3-(4-methylphenyl)-4,5-diphenylfuran
CID 15024793
1,3-dimethylbenzo[f][2]benzoselenole-4,9-dione
CID 153490221
2-(tert-butylamino)-3-(furan-3-yl)benzo[f][1]benzofuran-4,9-dione
CID 51356642
18-hydroxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17,20-nonaene-3,10-dione
CID 70133265
1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione
CID 15369749

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione (CID 102362269) is 2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione is Cc1ccc(-c2c(N)oc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is DMHHBZWBYWCCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3/c1-10-6-8-11(9-7-10)14-15-16(21)12-4-2-3-5-13(12)17(22)18(15)23-19(14)20/h2-9H,20H2,1H3.
What are the key properties of 2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione?
2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 303.32 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 102362269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).