(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate

C12H13NO5 — CID 71904426

IUPAC(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)C1CCC1
InChIInChI=1S/C12H13NO5/c1-17-10-6-5-9(13(15)16)7-11(10)18-12(14)8-3-2-4-8/h5-8H,2-4H2,1H3
InChIKeyFQJSXRPKSKDDQD-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.31
Rot. Bonds4

About (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate

(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate (PubChem CID 71904426) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
PubChem CID71904426
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)C1CCC1
InChIInChI=1S/C12H13NO5/c1-17-10-6-5-9(13(15)16)7-11(10)18-12(14)8-3-2-4-8/h5-8H,2-4H2,1H3
InChIKeyFQJSXRPKSKDDQD-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate 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

1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24687066
trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
CID 102732545
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
[2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate
CID 23791098
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
CID 8908156
N-cyclohexyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931962
(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate
CID 8908474
trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine
CID 176696572
(5-ethyl-2-methoxyphenyl) cyclopropanecarboxylate
CID 175074600
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate?
The IUPAC name of (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate (CID 71904426) is (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate?
The canonical SMILES for (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate is COc1ccc([N+](=O)[O-])cc1OC(=O)C1CCC1.
What is the InChIKey of (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate?
The InChIKey is FQJSXRPKSKDDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-10-6-5-9(13(15)16)7-11(10)18-12(14)8-3-2-4-8/h5-8H,2-4H2,1H3.
What are the key properties of (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate?
(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate has a molecular weight of 251.24 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl) cyclobutanecarboxylate is sourced from PubChem (CID 71904426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).