(4-nitrophenyl)methyl cyclobutanecarboxylate

C12H13NO4 — CID 141147660

IUPAC(4-nitrophenyl)methyl cyclobutanecarboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1CCC1
InChIInChI=1S/C12H13NO4/c14-12(10-2-1-3-10)17-8-9-4-6-11(7-5-9)13(15)16/h4-7,10H,1-3,8H2
InChIKeyWXFMSGJNRIVREY-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.44
Rot. Bonds4

About (4-nitrophenyl)methyl cyclobutanecarboxylate

(4-nitrophenyl)methyl cyclobutanecarboxylate (PubChem CID 141147660) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (4-nitrophenyl)methyl cyclobutanecarboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl cyclobutanecarboxylate
PubChem CID141147660
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(4-nitrophenyl)methyl cyclobutanecarboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1CCC1
InChIInChI=1S/C12H13NO4/c14-12(10-2-1-3-10)17-8-9-4-6-11(7-5-9)13(15)16/h4-7,10H,1-3,8H2
InChIKeyWXFMSGJNRIVREY-UHFFFAOYSA-N
XLogP2.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Methyl 4-nitrobenzoate
CID 12083
Ethyl 4-nitrobenzoate
CID 7457
Benzenemethanol, 4-nitro-, 1-acetate
CID 12094
Benzyl alcohol, p-nitro-, benzoate
CID 97533
Butyl 4-nitrobenzoate
CID 67121
Benzoic acid, p-nitro-, 2-chloroethyl ester
CID 136766
Ethyl 4-nitrophenylacetate
CID 79517
Benzoic acid, 4-nitro-, octyl ester
CID 80997
Tert-butyl 4-nitrobenzoate
CID 283005
Methyl 4-nitrobenzyl ether
CID 316176
4-Nitrobenzyl chloroformate
CID 78205
3,3,5-Trimethyl-6-(4-nitrophenyl)oxane-2,4-dione
CID 2905521

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl cyclobutanecarboxylate?
The IUPAC name of (4-nitrophenyl)methyl cyclobutanecarboxylate (CID 141147660) is (4-nitrophenyl)methyl cyclobutanecarboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl cyclobutanecarboxylate?
The canonical SMILES for (4-nitrophenyl)methyl cyclobutanecarboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCC1.
What is the InChIKey of (4-nitrophenyl)methyl cyclobutanecarboxylate?
The InChIKey is WXFMSGJNRIVREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-12(10-2-1-3-10)17-8-9-4-6-11(7-5-9)13(15)16/h4-7,10H,1-3,8H2.
What are the key properties of (4-nitrophenyl)methyl cyclobutanecarboxylate?
(4-nitrophenyl)methyl cyclobutanecarboxylate has a molecular weight of 235.24 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl cyclobutanecarboxylate is sourced from PubChem (CID 141147660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).