(3-methoxycyclobutyl) 4-nitrobenzoate

C12H13NO5 — CID 118578635

IUPAC(3-methoxycyclobutyl) 4-nitrobenzoate
SMILESCOC1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H13NO5/c1-17-10-6-11(7-10)18-12(14)8-2-4-9(5-3-8)13(15)16/h2-5,10-11H,6-7H2,1H3
InChIKeyVFRVZQODVAUUJD-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.93
Rot. Bonds4

About (3-methoxycyclobutyl) 4-nitrobenzoate

(3-methoxycyclobutyl) 4-nitrobenzoate (PubChem CID 118578635) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (3-methoxycyclobutyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(3-methoxycyclobutyl) 4-nitrobenzoate
PubChem CID118578635
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(3-methoxycyclobutyl) 4-nitrobenzoate
SMILESCOC1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H13NO5/c1-17-10-6-11(7-10)18-12(14)8-2-4-9(5-3-8)13(15)16/h2-5,10-11H,6-7H2,1H3
InChIKeyVFRVZQODVAUUJD-UHFFFAOYSA-N
XLogP1.93
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-methoxycyclobutyl) 4-nitrobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
CID 166758812
[(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate
CID 167395621
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate
CID 169267447
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 170431357
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636368

Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclobutyl) 4-nitrobenzoate?
The IUPAC name of (3-methoxycyclobutyl) 4-nitrobenzoate (CID 118578635) is (3-methoxycyclobutyl) 4-nitrobenzoate.
What is the SMILES notation for (3-methoxycyclobutyl) 4-nitrobenzoate?
The canonical SMILES for (3-methoxycyclobutyl) 4-nitrobenzoate is COC1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3-methoxycyclobutyl) 4-nitrobenzoate?
The InChIKey is VFRVZQODVAUUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-10-6-11(7-10)18-12(14)8-2-4-9(5-3-8)13(15)16/h2-5,10-11H,6-7H2,1H3.
What are the key properties of (3-methoxycyclobutyl) 4-nitrobenzoate?
(3-methoxycyclobutyl) 4-nitrobenzoate has a molecular weight of 251.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclobutyl) 4-nitrobenzoate is sourced from PubChem (CID 118578635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).