2-bromo-3-nitroanthracene-9,10-dione

C14H6BrNO4 — CID 154224739

IUPAC2-bromo-3-nitroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc([N+](=O)[O-])c(Br)cc21
InChIInChI=1S/C14H6BrNO4/c15-11-5-9-10(6-12(11)16(19)20)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H
InChIKeyBUBBBIBISVXUDI-UHFFFAOYSA-N
MW332.11 g/mol
LogP3.13
Rot. Bonds1

About 2-bromo-3-nitroanthracene-9,10-dione

2-bromo-3-nitroanthracene-9,10-dione (PubChem CID 154224739) has the molecular formula C14H6BrNO4 and a molecular weight of 332.11 g/mol. Its IUPAC name is 2-bromo-3-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name2-bromo-3-nitroanthracene-9,10-dione
PubChem CID154224739
Molecular FormulaC14H6BrNO4
Molecular Weight332.11 g/mol
Exact Mass330.95
IUPAC Name2-bromo-3-nitroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc([N+](=O)[O-])c(Br)cc21
InChIInChI=1S/C14H6BrNO4/c15-11-5-9-10(6-12(11)16(19)20)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H
InChIKeyBUBBBIBISVXUDI-UHFFFAOYSA-N
XLogP3.13
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 53.13
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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Related Compounds

anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1-bromo-2,4,5-trinitrobenzene
CID 13333986
N-(3-nitro-9-oxofluoren-2-yl)acetamide
CID 3623732
2-chloro-1,3-dinitroanthracene-9,10-dione
CID 154104523
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
1-bromo-2-nitrobenzene
CID 158366116
2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione
CID 175395824
2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
2,7-diamino-3,6-dinitrofluoren-9-one
CID 88596221
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
2-(2-nitroethyl)anthracene-9,10-dione
CID 175558730

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-nitroanthracene-9,10-dione?
The IUPAC name of 2-bromo-3-nitroanthracene-9,10-dione (CID 154224739) is 2-bromo-3-nitroanthracene-9,10-dione.
What is the SMILES notation for 2-bromo-3-nitroanthracene-9,10-dione?
The canonical SMILES for 2-bromo-3-nitroanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc([N+](=O)[O-])c(Br)cc21.
What is the InChIKey of 2-bromo-3-nitroanthracene-9,10-dione?
The InChIKey is BUBBBIBISVXUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrNO4/c15-11-5-9-10(6-12(11)16(19)20)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H.
What are the key properties of 2-bromo-3-nitroanthracene-9,10-dione?
2-bromo-3-nitroanthracene-9,10-dione has a molecular weight of 332.11 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-nitroanthracene-9,10-dione is sourced from PubChem (CID 154224739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).