2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione

C20H25NO6 — CID 23038722

IUPAC2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione
SMILESCC(C)(C)COC1=C(OCC(C)(C)C)C(=O)c2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C20H25NO6/c1-19(2,3)10-26-17-15(22)13-8-7-12(21(24)25)9-14(13)16(23)18(17)27-11-20(4,5)6/h7-9H,10-11H2,1-6H3
InChIKeyMKOMOMPBKSGWRW-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.31
Rot. Bonds5

About 2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione

2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione (PubChem CID 23038722) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione
PubChem CID23038722
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione
SMILESCC(C)(C)COC1=C(OCC(C)(C)C)C(=O)c2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C20H25NO6/c1-19(2,3)10-26-17-15(22)13-8-7-12(21(24)25)9-14(13)16(23)18(17)27-11-20(4,5)6/h7-9H,10-11H2,1-6H3
InChIKeyMKOMOMPBKSGWRW-UHFFFAOYSA-N
XLogP4.31
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.31
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

2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione
CID 67897734
3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one
CID 3631124
2-chloro-6-nitronaphthalene-1,4-dione
CID 151632468
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide
CID 64999478
2,7-dinitrofluoren-9-one;pentanoic acid
CID 174419743
1,3,7-trinitrofluoren-9-one
CID 3117442
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373994

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione?
The IUPAC name of 2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione (CID 23038722) is 2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione?
The canonical SMILES for 2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione is CC(C)(C)COC1=C(OCC(C)(C)C)C(=O)c2cc([N+](=O)[O-])ccc2C1=O.
What is the InChIKey of 2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione?
The InChIKey is MKOMOMPBKSGWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-19(2,3)10-26-17-15(22)13-8-7-12(21(24)25)9-14(13)16(23)18(17)27-11-20(4,5)6/h7-9H,10-11H2,1-6H3.
What are the key properties of 2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione?
2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione has a molecular weight of 375.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,2-dimethylpropoxy)-6-nitronaphthalene-1,4-dione is sourced from PubChem (CID 23038722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).