1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate

C14H19NO6 — CID 142476868

IUPAC1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate
SMILESCOC=O.COc1cc(OCC2CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO4.C2H4O2/c1-16-11-5-10(13(14)15)6-12(7-11)17-8-9-3-2-4-9;1-4-2-3/h5-7,9H,2-4,8H2,1H3;2H,1H3
InChIKeyQQOMXELCAJYSST-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.57
Rot. Bonds6

About 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate

1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate (PubChem CID 142476868) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate.

Molecular Properties

Compound Name1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate
PubChem CID142476868
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate
SMILESCOC=O.COc1cc(OCC2CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO4.C2H4O2/c1-16-11-5-10(13(14)15)6-12(7-11)17-8-9-3-2-4-9;1-4-2-3/h5-7,9H,2-4,8H2,1H3;2H,1H3
InChIKeyQQOMXELCAJYSST-UHFFFAOYSA-N
XLogP2.57
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate?
The IUPAC name of 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate (CID 142476868) is 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate.
What is the SMILES notation for 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate?
The canonical SMILES for 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate is COC=O.COc1cc(OCC2CCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate?
The InChIKey is QQOMXELCAJYSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C2H4O2/c1-16-11-5-10(13(14)15)6-12(7-11)17-8-9-3-2-4-9;1-4-2-3/h5-7,9H,2-4,8H2,1H3;2H,1H3.
What are the key properties of 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate?
1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate has a molecular weight of 297.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate is sourced from PubChem (CID 142476868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).