1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione

C21H15BrN2O2 — CID 13310268

IUPAC1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione
SMILESCc1cccc(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C21H15BrN2O2/c1-11-5-4-6-12(9-11)24-16-10-15(22)19(23)18-17(16)20(25)13-7-2-3-8-14(13)21(18)26/h2-10,24H,23H2,1H3
InChIKeySANFGZANDXBOPQ-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.86
Rot. Bonds2

About 1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione

1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione (PubChem CID 13310268) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione
PubChem CID13310268
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione
SMILESCc1cccc(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C21H15BrN2O2/c1-11-5-4-6-12(9-11)24-16-10-15(22)19(23)18-17(16)20(25)13-7-2-3-8-14(13)21(18)26/h2-10,24H,23H2,1H3
InChIKeySANFGZANDXBOPQ-UHFFFAOYSA-N
XLogP4.86
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione?
The IUPAC name of 1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione (CID 13310268) is 1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione is Cc1cccc(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione?
The InChIKey is SANFGZANDXBOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-11-5-4-6-12(9-11)24-16-10-15(22)19(23)18-17(16)20(25)13-7-2-3-8-14(13)21(18)26/h2-10,24H,23H2,1H3.
What are the key properties of 1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione?
1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione has a molecular weight of 407.27 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-bromo-4-(3-methylanilino)anthracene-9,10-dione is sourced from PubChem (CID 13310268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).