1,2-dichloro-3,4-dinitroanthracene-9,10-dione

C14H4Cl2N2O6 — CID 21414533

IUPAC1,2-dichloro-3,4-dinitroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(Cl)c(Cl)c([N+](=O)[O-])c2[N+](=O)[O-]
InChIInChI=1S/C14H4Cl2N2O6/c15-9-7-8(11(17(21)22)12(10(9)16)18(23)24)14(20)6-4-2-1-3-5(6)13(7)19/h1-4H
InChIKeyZUJGNFCLMPFXSJ-UHFFFAOYSA-N
MW367.10 g/mol
LogP3.59
Rot. Bonds2

About 1,2-dichloro-3,4-dinitroanthracene-9,10-dione

1,2-dichloro-3,4-dinitroanthracene-9,10-dione (PubChem CID 21414533) has the molecular formula C14H4Cl2N2O6 and a molecular weight of 367.10 g/mol. Its IUPAC name is 1,2-dichloro-3,4-dinitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,2-dichloro-3,4-dinitroanthracene-9,10-dione
PubChem CID21414533
Molecular FormulaC14H4Cl2N2O6
Molecular Weight367.10 g/mol
Exact Mass365.94
IUPAC Name1,2-dichloro-3,4-dinitroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(Cl)c(Cl)c([N+](=O)[O-])c2[N+](=O)[O-]
InChIInChI=1S/C14H4Cl2N2O6/c15-9-7-8(11(17(21)22)12(10(9)16)18(23)24)14(20)6-4-2-1-3-5(6)13(7)19/h1-4H
InChIKeyZUJGNFCLMPFXSJ-UHFFFAOYSA-N
XLogP3.59
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.10
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-chloro-1,3-dinitroanthracene-9,10-dione
CID 154104523
1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione
CID 154085539
9-chloro-10-nitroanthracene
CID 44718980
4-chloro-3-nitronaphthalene-1,2-dione
CID 14856673
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione
CID 3754731
N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 3126039
1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione
CID 3919311

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3,4-dinitroanthracene-9,10-dione?
The IUPAC name of 1,2-dichloro-3,4-dinitroanthracene-9,10-dione (CID 21414533) is 1,2-dichloro-3,4-dinitroanthracene-9,10-dione.
What is the SMILES notation for 1,2-dichloro-3,4-dinitroanthracene-9,10-dione?
The canonical SMILES for 1,2-dichloro-3,4-dinitroanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1c(Cl)c(Cl)c([N+](=O)[O-])c2[N+](=O)[O-].
What is the InChIKey of 1,2-dichloro-3,4-dinitroanthracene-9,10-dione?
The InChIKey is ZUJGNFCLMPFXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl2N2O6/c15-9-7-8(11(17(21)22)12(10(9)16)18(23)24)14(20)6-4-2-1-3-5(6)13(7)19/h1-4H.
What are the key properties of 1,2-dichloro-3,4-dinitroanthracene-9,10-dione?
1,2-dichloro-3,4-dinitroanthracene-9,10-dione has a molecular weight of 367.10 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3,4-dinitroanthracene-9,10-dione is sourced from PubChem (CID 21414533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).