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

C15H11BrN2O2 — CID 151786578

IUPAC2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione
SMILESCNc1c(N)c(Br)cc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H11BrN2O2/c1-18-13-11-9(6-10(16)12(13)17)14(19)7-4-2-3-5-8(7)15(11)20/h2-6,18H,17H2,1H3
InChIKeyRVSRPNIAOYQJLU-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.85
Rot. Bonds1

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

2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione (PubChem CID 151786578) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione
PubChem CID151786578
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione
SMILESCNc1c(N)c(Br)cc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H11BrN2O2/c1-18-13-11-9(6-10(16)12(13)17)14(19)7-4-2-3-5-8(7)15(11)20/h2-6,18H,17H2,1H3
InChIKeyRVSRPNIAOYQJLU-UHFFFAOYSA-N
XLogP2.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.85
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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Related Compounds

2-bromo-1-(methylamino)anthracene-9,10-dione
CID 19897935
1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione
CID 154103048
2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione
CID 23465317
1-amino-4-bromo-2-ethylanthracene-9,10-dione
CID 68701733
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
CID 21419205
1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 12622701
3-amino-1-methylanthracene-9,10-dione
CID 15716485
1-amino-3-chloro-2-methylanthracene-9,10-dione
CID 20540580
CID 158261979
CID 158261979
1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde
CID 627335
2-amino-1,3-dichloroanthracene-9,10-dione
CID 626024
1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione
CID 21452776

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione?
The IUPAC name of 2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione (CID 151786578) is 2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione.
What is the SMILES notation for 2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione?
The canonical SMILES for 2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione is CNc1c(N)c(Br)cc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione?
The InChIKey is RVSRPNIAOYQJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-18-13-11-9(6-10(16)12(13)17)14(19)7-4-2-3-5-8(7)15(11)20/h2-6,18H,17H2,1H3.
What are the key properties of 2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione?
2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione has a molecular weight of 331.17 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione is sourced from PubChem (CID 151786578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).