1-methyl-3-nitroanthracene-9,10-dione

C15H9NO4 — CID 86256957

IUPAC1-methyl-3-nitroanthracene-9,10-dione
SMILESCc1cc([N+](=O)[O-])cc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9NO4/c1-8-6-9(16(19)20)7-12-13(8)15(18)11-5-3-2-4-10(11)14(12)17/h2-7H,1H3
InChIKeyVIIFLSXQWAPLAT-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.68
Rot. Bonds1

About 1-methyl-3-nitroanthracene-9,10-dione

1-methyl-3-nitroanthracene-9,10-dione (PubChem CID 86256957) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-methyl-3-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1-methyl-3-nitroanthracene-9,10-dione
PubChem CID86256957
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name1-methyl-3-nitroanthracene-9,10-dione
SMILESCc1cc([N+](=O)[O-])cc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9NO4/c1-8-6-9(16(19)20)7-12-13(8)15(18)11-5-3-2-4-10(11)14(12)17/h2-7H,1H3
InChIKeyVIIFLSXQWAPLAT-UHFFFAOYSA-N
XLogP2.68
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.68
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

3-amino-1-methylanthracene-9,10-dione
CID 15716485
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
1-(2,6-dimethyl-4-nitrophenyl)pyridin-2-one
CID 174684212
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057
2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
CID 168516023
2-chloro-1,3-dinitroanthracene-9,10-dione
CID 154104523
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitroanthracene-9,10-dione?
The IUPAC name of 1-methyl-3-nitroanthracene-9,10-dione (CID 86256957) is 1-methyl-3-nitroanthracene-9,10-dione.
What is the SMILES notation for 1-methyl-3-nitroanthracene-9,10-dione?
The canonical SMILES for 1-methyl-3-nitroanthracene-9,10-dione is Cc1cc([N+](=O)[O-])cc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-methyl-3-nitroanthracene-9,10-dione?
The InChIKey is VIIFLSXQWAPLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4/c1-8-6-9(16(19)20)7-12-13(8)15(18)11-5-3-2-4-10(11)14(12)17/h2-7H,1H3.
What are the key properties of 1-methyl-3-nitroanthracene-9,10-dione?
1-methyl-3-nitroanthracene-9,10-dione has a molecular weight of 267.24 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitroanthracene-9,10-dione is sourced from PubChem (CID 86256957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).