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

C15H9BrClNO2 — CID 154103048

IUPAC1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione
SMILESCNc1c(Cl)cc2c(c1Br)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9BrClNO2/c1-18-13-10(17)6-9-11(12(13)16)15(20)8-5-3-2-4-7(8)14(9)19/h2-6,18H,1H3
InChIKeyPCFMTYMNSZEPRV-UHFFFAOYSA-N
MW350.60 g/mol
LogP3.92
Rot. Bonds1

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

1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione (PubChem CID 154103048) has the molecular formula C15H9BrClNO2 and a molecular weight of 350.60 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione
PubChem CID154103048
Molecular FormulaC15H9BrClNO2
Molecular Weight350.60 g/mol
Exact Mass348.95
IUPAC Name1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione
SMILESCNc1c(Cl)cc2c(c1Br)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9BrClNO2/c1-18-13-10(17)6-9-11(12(13)16)15(20)8-5-3-2-4-7(8)14(9)19/h2-6,18H,1H3
InChIKeyPCFMTYMNSZEPRV-UHFFFAOYSA-N
XLogP3.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide
CID 18877512
2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione
CID 151786578
2-bromo-1-(methylamino)anthracene-9,10-dione
CID 19897935
1-amino-3-chloro-2-methylanthracene-9,10-dione
CID 20540580
2-amino-1,3-dichloroanthracene-9,10-dione
CID 626024
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
CID 21419205
2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione
CID 162025224
1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 12622701
anthracene-9,10-dione;propane
CID 162068050
7-chloro-1-(methylamino)anthracene-9,10-dione
CID 71399366
6-bromo-1-chloroanthracene-9,10-dione
CID 157462041
4-chloro-2-ethylfluoren-9-one
CID 134268958

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione?
The IUPAC name of 1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione (CID 154103048) is 1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione?
The canonical SMILES for 1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione is CNc1c(Cl)cc2c(c1Br)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione?
The InChIKey is PCFMTYMNSZEPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO2/c1-18-13-10(17)6-9-11(12(13)16)15(20)8-5-3-2-4-7(8)14(9)19/h2-6,18H,1H3.
What are the key properties of 1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione?
1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione has a molecular weight of 350.60 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione is sourced from PubChem (CID 154103048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).