(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate

C15H21NO7 — CID 170387678

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
SMILESCCC(C)(C)OC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21NO7/c1-6-15(2,3)23-14(17)22-9-10-7-12(20-4)13(21-5)8-11(10)16(18)19/h7-8H,6,9H2,1-5H3
InChIKeyUXPYYNLSEQCTFE-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.45
Rot. Bonds7

About (4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate

(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate (PubChem CID 170387678) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
PubChem CID170387678
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
SMILESCCC(C)(C)OC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21NO7/c1-6-15(2,3)23-14(17)22-9-10-7-12(20-4)13(21-5)8-11(10)16(18)19/h7-8H,6,9H2,1-5H3
InChIKeyUXPYYNLSEQCTFE-UHFFFAOYSA-N
XLogP3.45
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate
CID 126681123
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate
CID 118333755
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 90077368

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate (CID 170387678) is (4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate is CCC(C)(C)OC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate?
The InChIKey is UXPYYNLSEQCTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7/c1-6-15(2,3)23-14(17)22-9-10-7-12(20-4)13(21-5)8-11(10)16(18)19/h7-8H,6,9H2,1-5H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate?
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate has a molecular weight of 327.33 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate is sourced from PubChem (CID 170387678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).