2-chloro-1,3-dinitroanthracene-9,10-dione

C14H5ClN2O6 — CID 154104523

IUPAC2-chloro-1,3-dinitroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc([N+](=O)[O-])c(Cl)c2[N+](=O)[O-]
InChIInChI=1S/C14H5ClN2O6/c15-11-9(16(20)21)5-8-10(12(11)17(22)23)14(19)7-4-2-1-3-6(7)13(8)18/h1-5H
InChIKeyNMKNPNMDLWFWIN-UHFFFAOYSA-N
MW332.66 g/mol
LogP2.93
Rot. Bonds2

About 2-chloro-1,3-dinitroanthracene-9,10-dione

2-chloro-1,3-dinitroanthracene-9,10-dione (PubChem CID 154104523) has the molecular formula C14H5ClN2O6 and a molecular weight of 332.66 g/mol. Its IUPAC name is 2-chloro-1,3-dinitroanthracene-9,10-dione.

Molecular Properties

Compound Name2-chloro-1,3-dinitroanthracene-9,10-dione
PubChem CID154104523
Molecular FormulaC14H5ClN2O6
Molecular Weight332.66 g/mol
Exact Mass331.98
IUPAC Name2-chloro-1,3-dinitroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc([N+](=O)[O-])c(Cl)c2[N+](=O)[O-]
InChIInChI=1S/C14H5ClN2O6/c15-11-9(16(20)21)5-8-10(12(11)17(22)23)14(19)7-4-2-1-3-6(7)13(8)18/h1-5H
InChIKeyNMKNPNMDLWFWIN-UHFFFAOYSA-N
XLogP2.93
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.66
LogP ≤ 52.93
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-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
1,2-dichloro-3,4-dinitroanthracene-9,10-dione
CID 21414533
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
2-bromo-3-nitroanthracene-9,10-dione
CID 154224739
1-methyl-3-nitroanthracene-9,10-dione
CID 86256957
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione
CID 154085539
N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4919049
N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 3126039
2-chloro-3-(2-nitrophenoxy)naphthalene-1,4-dione
CID 2817760

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dinitroanthracene-9,10-dione?
The IUPAC name of 2-chloro-1,3-dinitroanthracene-9,10-dione (CID 154104523) is 2-chloro-1,3-dinitroanthracene-9,10-dione.
What is the SMILES notation for 2-chloro-1,3-dinitroanthracene-9,10-dione?
The canonical SMILES for 2-chloro-1,3-dinitroanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1cc([N+](=O)[O-])c(Cl)c2[N+](=O)[O-].
What is the InChIKey of 2-chloro-1,3-dinitroanthracene-9,10-dione?
The InChIKey is NMKNPNMDLWFWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5ClN2O6/c15-11-9(16(20)21)5-8-10(12(11)17(22)23)14(19)7-4-2-1-3-6(7)13(8)18/h1-5H.
What are the key properties of 2-chloro-1,3-dinitroanthracene-9,10-dione?
2-chloro-1,3-dinitroanthracene-9,10-dione has a molecular weight of 332.66 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dinitroanthracene-9,10-dione is sourced from PubChem (CID 154104523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).