ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate

C14H18N2O5 — CID 142476778

IUPACethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(Nc2cc(OC)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18N2O5/c1-3-21-14(17)9-4-10(5-9)15-11-6-12(16(18)19)8-13(7-11)20-2/h6-10,15H,3-5H2,1-2H3
InChIKeyMIBSJZIXDXHQTL-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.36
Rot. Bonds6

About ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate

ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate (PubChem CID 142476778) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate
PubChem CID142476778
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Nameethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(Nc2cc(OC)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18N2O5/c1-3-21-14(17)9-4-10(5-9)15-11-6-12(16(18)19)8-13(7-11)20-2/h6-10,15H,3-5H2,1-2H3
InChIKeyMIBSJZIXDXHQTL-UHFFFAOYSA-N
XLogP2.36
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(3-methoxy-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 80743015
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine
CID 102738670
N-(3-ethyl-2-methylcyclopentyl)-3-methoxy-5-nitroaniline
CID 80724343
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
CID 107866172
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate (CID 142476778) is ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate is CCOC(=O)C1CC(Nc2cc(OC)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate?
The InChIKey is MIBSJZIXDXHQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-21-14(17)9-4-10(5-9)15-11-6-12(16(18)19)8-13(7-11)20-2/h6-10,15H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate?
ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate is sourced from PubChem (CID 142476778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).