[(3,4-dimethoxyphenyl)-nitromethyl] formate

C10H11NO6 — CID 19385042

IUPAC[(3,4-dimethoxyphenyl)-nitromethyl] formate
SMILESCOc1ccc(C(OC=O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C10H11NO6/c1-15-8-4-3-7(5-9(8)16-2)10(11(13)14)17-6-12/h3-6,10H,1-2H3
InChIKeyDSTKQZYKUNIINV-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.15
Rot. Bonds6

About [(3,4-dimethoxyphenyl)-nitromethyl] formate

[(3,4-dimethoxyphenyl)-nitromethyl] formate (PubChem CID 19385042) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is [(3,4-dimethoxyphenyl)-nitromethyl] formate.

Molecular Properties

Compound Name[(3,4-dimethoxyphenyl)-nitromethyl] formate
PubChem CID19385042
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name[(3,4-dimethoxyphenyl)-nitromethyl] formate
SMILESCOc1ccc(C(OC=O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C10H11NO6/c1-15-8-4-3-7(5-9(8)16-2)10(11(13)14)17-6-12/h3-6,10H,1-2H3
InChIKeyDSTKQZYKUNIINV-UHFFFAOYSA-N
XLogP1.15
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene
CID 134985620
[[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid
CID 19936032
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
(2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol
CID 22856144
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene
CID 13020595
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
[4-(1-formyloxybut-3-enyl)-2-methoxyphenyl] formate;methane
CID 159697446
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293

Frequently Asked Questions

What is the IUPAC name of [(3,4-dimethoxyphenyl)-nitromethyl] formate?
The IUPAC name of [(3,4-dimethoxyphenyl)-nitromethyl] formate (CID 19385042) is [(3,4-dimethoxyphenyl)-nitromethyl] formate.
What is the SMILES notation for [(3,4-dimethoxyphenyl)-nitromethyl] formate?
The canonical SMILES for [(3,4-dimethoxyphenyl)-nitromethyl] formate is COc1ccc(C(OC=O)[N+](=O)[O-])cc1OC.
What is the InChIKey of [(3,4-dimethoxyphenyl)-nitromethyl] formate?
The InChIKey is DSTKQZYKUNIINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c1-15-8-4-3-7(5-9(8)16-2)10(11(13)14)17-6-12/h3-6,10H,1-2H3.
What are the key properties of [(3,4-dimethoxyphenyl)-nitromethyl] formate?
[(3,4-dimethoxyphenyl)-nitromethyl] formate has a molecular weight of 241.20 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dimethoxyphenyl)-nitromethyl] formate is sourced from PubChem (CID 19385042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).