1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione

C16H9BrClNO4 — CID 134936770

IUPAC1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione
SMILESCc1cc2c(c(Br)c1C)C(=O)c1c([N+](=O)[O-])ccc(Cl)c1C2=O
InChIInChI=1S/C16H9BrClNO4/c1-6-5-8-11(14(17)7(6)2)16(21)13-10(19(22)23)4-3-9(18)12(13)15(8)20/h3-5H,1-2H3
InChIKeyAULFBGOEWCCDNY-UHFFFAOYSA-N
MW394.61 g/mol
LogP4.40
Rot. Bonds1

About 1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione

1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione (PubChem CID 134936770) has the molecular formula C16H9BrClNO4 and a molecular weight of 394.61 g/mol. Its IUPAC name is 1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione
PubChem CID134936770
Molecular FormulaC16H9BrClNO4
Molecular Weight394.61 g/mol
Exact Mass392.94
IUPAC Name1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione
SMILESCc1cc2c(c(Br)c1C)C(=O)c1c([N+](=O)[O-])ccc(Cl)c1C2=O
InChIInChI=1S/C16H9BrClNO4/c1-6-5-8-11(14(17)7(6)2)16(21)13-10(19(22)23)4-3-9(18)12(13)15(8)20/h3-5H,1-2H3
InChIKeyAULFBGOEWCCDNY-UHFFFAOYSA-N
XLogP4.40
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione?
The IUPAC name of 1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione (CID 134936770) is 1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione.
What is the SMILES notation for 1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione?
The canonical SMILES for 1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione is Cc1cc2c(c(Br)c1C)C(=O)c1c([N+](=O)[O-])ccc(Cl)c1C2=O.
What is the InChIKey of 1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione?
The InChIKey is AULFBGOEWCCDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClNO4/c1-6-5-8-11(14(17)7(6)2)16(21)13-10(19(22)23)4-3-9(18)12(13)15(8)20/h3-5H,1-2H3.
What are the key properties of 1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione?
1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione has a molecular weight of 394.61 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione is sourced from PubChem (CID 134936770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).