(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane

C11H17NO6 — CID 174862254

IUPAC(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
SMILESCOC.COc1ccc(CO[N+](=O)[O-])cc1OC
InChIInChI=1S/C9H11NO5.C2H6O/c1-13-8-4-3-7(5-9(8)14-2)6-15-10(11)12;1-3-2/h3-5H,6H2,1-2H3;1-2H3
InChIKeyOKEWKQWMPIPHCF-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.67
Rot. Bonds5

About (3,4-dimethoxyphenyl)methyl nitrate;methoxymethane

(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane (PubChem CID 174862254) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl nitrate;methoxymethane.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
PubChem CID174862254
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
SMILESCOC.COc1ccc(CO[N+](=O)[O-])cc1OC
InChIInChI=1S/C9H11NO5.C2H6O/c1-13-8-4-3-7(5-9(8)14-2)6-15-10(11)12;1-3-2/h3-5H,6H2,1-2H3;1-2H3
InChIKeyOKEWKQWMPIPHCF-UHFFFAOYSA-N
XLogP1.67
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
CID 11222061
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
(3,4-dimethoxyphenyl)methoxymethanol
CID 69007274
2-[(3,4-dimethoxyphenyl)methoxy]acetic acid
CID 10727925
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
1,2-dimethoxy-4-(methoxymethyl)benzene;sulfuryl dichloride
CID 87637876
(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020
3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid
CID 88684809
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl nitrate;methoxymethane?
The IUPAC name of (3,4-dimethoxyphenyl)methyl nitrate;methoxymethane (CID 174862254) is (3,4-dimethoxyphenyl)methyl nitrate;methoxymethane.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl nitrate;methoxymethane?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl nitrate;methoxymethane is COC.COc1ccc(CO[N+](=O)[O-])cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl nitrate;methoxymethane?
The InChIKey is OKEWKQWMPIPHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5.C2H6O/c1-13-8-4-3-7(5-9(8)14-2)6-15-10(11)12;1-3-2/h3-5H,6H2,1-2H3;1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)methyl nitrate;methoxymethane?
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane has a molecular weight of 259.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl nitrate;methoxymethane is sourced from PubChem (CID 174862254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).