bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane

C25H34N2O12 — CID 160819658

IUPACbis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
SMILESC.CCC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-].CCC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/2C12H15NO6.CH4/c2*1-4-12(14)19-7-8-5-10(17-2)11(18-3)6-9(8)13(15)16;/h2*5-6H,4,7H2,1-3H3;1H4
InChIKeySFJFPAJTQZAHKP-UHFFFAOYSA-N
MW554.55 g/mol
LogP4.77
Rot. Bonds12

About bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane

bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane (PubChem CID 160819658) has the molecular formula C25H34N2O12 and a molecular weight of 554.55 g/mol. Its IUPAC name is bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane.

Molecular Properties

Compound Namebis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
PubChem CID160819658
Molecular FormulaC25H34N2O12
Molecular Weight554.55 g/mol
Exact Mass554.21
IUPAC Namebis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
SMILESC.CCC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-].CCC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/2C12H15NO6.CH4/c2*1-4-12(14)19-7-8-5-10(17-2)11(18-3)6-9(8)13(15)16;/h2*5-6H,4,7H2,1-3H3;1H4
InChIKeySFJFPAJTQZAHKP-UHFFFAOYSA-N
XLogP4.77
TPSA175.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
CID 67004053
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631

Frequently Asked Questions

What is the IUPAC name of bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane?
The IUPAC name of bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane (CID 160819658) is bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane.
What is the SMILES notation for bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane?
The canonical SMILES for bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane is C.CCC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-].CCC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane?
The InChIKey is SFJFPAJTQZAHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15NO6.CH4/c2*1-4-12(14)19-7-8-5-10(17-2)11(18-3)6-9(8)13(15)16;/h2*5-6H,4,7H2,1-3H3;1H4.
What are the key properties of bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane?
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane has a molecular weight of 554.55 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane is sourced from PubChem (CID 160819658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).