7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

C12H3Cl2NO5 — CID 54574111

IUPAC7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
SMILESO=C1OC(=O)c2cc(Cl)c(Cl)c3c([N+](=O)[O-])ccc1c23
InChIInChI=1S/C12H3Cl2NO5/c13-6-3-5-8-4(11(16)20-12(5)17)1-2-7(15(18)19)9(8)10(6)14/h1-3H
InChIKeyZZIWJWKTNGRDGK-UHFFFAOYSA-N
MW312.06 g/mol
LogP3.37
Rot. Bonds1

About 7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione (PubChem CID 54574111) has the molecular formula C12H3Cl2NO5 and a molecular weight of 312.06 g/mol. Its IUPAC name is 7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione.

Molecular Properties

Compound Name7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
PubChem CID54574111
Molecular FormulaC12H3Cl2NO5
Molecular Weight312.06 g/mol
Exact Mass310.94
IUPAC Name7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
SMILESO=C1OC(=O)c2cc(Cl)c(Cl)c3c([N+](=O)[O-])ccc1c23
InChIInChI=1S/C12H3Cl2NO5/c13-6-3-5-8-4(11(16)20-12(5)17)1-2-7(15(18)19)9(8)10(6)14/h1-3H
InChIKeyZZIWJWKTNGRDGK-UHFFFAOYSA-N
XLogP3.37
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.06
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

4-chloro-7-nitro-2-benzofuran-1,3-dione
CID 118197522
3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid
CID 142641770
8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 14746005
8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 542711
2,9-dichloro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 11974757
1,2-dichloro-4-nitronaphthalene
CID 154116604
4-nitro-2-benzofuran-1,3-dione
CID 21631
2-chloro-3-nitrodibenzo-p-dioxin
CID 13308338
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
1,2-dichloro-5-(chloromethyl)-3-nitrobenzene
CID 130969109

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The IUPAC name of 7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CID 54574111) is 7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione.
What is the SMILES notation for 7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The canonical SMILES for 7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione is O=C1OC(=O)c2cc(Cl)c(Cl)c3c([N+](=O)[O-])ccc1c23.
What is the InChIKey of 7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The InChIKey is ZZIWJWKTNGRDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl2NO5/c13-6-3-5-8-4(11(16)20-12(5)17)1-2-7(15(18)19)9(8)10(6)14/h1-3H.
What are the key properties of 7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione has a molecular weight of 312.06 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione is sourced from PubChem (CID 54574111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).