3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine

C14H18N2O4 — CID 118549615

IUPAC3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine
SMILESCc1cc([N+](=O)[O-])c(OC2CC2)cc1OC1CN(C)C1
InChIInChI=1S/C14H18N2O4/c1-9-5-12(16(17)18)14(19-10-3-4-10)6-13(9)20-11-7-15(2)8-11/h5-6,10-11H,3-4,7-8H2,1-2H3
InChIKeyNEHWUJOKQNCGPS-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.14
Rot. Bonds5

About 3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine

3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine (PubChem CID 118549615) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine.

Molecular Properties

Compound Name3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine
PubChem CID118549615
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine
SMILESCc1cc([N+](=O)[O-])c(OC2CC2)cc1OC1CN(C)C1
InChIInChI=1S/C14H18N2O4/c1-9-5-12(16(17)18)14(19-10-3-4-10)6-13(9)20-11-7-15(2)8-11/h5-6,10-11H,3-4,7-8H2,1-2H3
InChIKeyNEHWUJOKQNCGPS-UHFFFAOYSA-N
XLogP2.14
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.14
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'}

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Related Compounds

Cambridge id 7326564
CID 887509
1-Methoxy-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 86102481
1-Methoxy-4-methyl-2-nitro-5-(2,2,2-trifluoroethoxy)benzene
CID 69758580
1-Ethoxy-4-nitro-2-propyl-5-(2,2,2-trifluoroethoxy)benzene
CID 164093224
1-[(3-Fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene
CID 166073757
2,6-Dimethoxy-3-nitrotoluene
CID 12166350
7-Methoxy-2,2-dimethyl-6-nitrochromene
CID 21460858
1-(2,4-Diethoxy-5-nitrophenyl)-2,2,2-trifluoroethanol
CID 112720910
2,2,2-Trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol
CID 112720923
1-Ethoxy-4-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003917
1-Ethoxy-2-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171004177
1-(Fluoromethyl)-2,4-dimethoxy-5-nitrobenzene
CID 172411850

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine?
The IUPAC name of 3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine (CID 118549615) is 3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine.
What is the SMILES notation for 3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine?
The canonical SMILES for 3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine is Cc1cc([N+](=O)[O-])c(OC2CC2)cc1OC1CN(C)C1.
What is the InChIKey of 3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine?
The InChIKey is NEHWUJOKQNCGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-5-12(16(17)18)14(19-10-3-4-10)6-13(9)20-11-7-15(2)8-11/h5-6,10-11H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine?
3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine has a molecular weight of 278.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine is sourced from PubChem (CID 118549615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).