ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate

C15H19NO5 — CID 102639117

IUPACethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1cc([N+](=O)[O-])ccc1OC)C(=O)OCC
InChIInChI=1S/C15H19NO5/c1-5-15(3,14(17)21-6-2)10-11-9-12(16(18)19)7-8-13(11)20-4/h5,7-9H,1,6,10H2,2-4H3
InChIKeyUMNVVKFHGVELAX-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate

ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate (PubChem CID 102639117) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate
PubChem CID102639117
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1cc([N+](=O)[O-])ccc1OC)C(=O)OCC
InChIInChI=1S/C15H19NO5/c1-5-15(3,14(17)21-6-2)10-11-9-12(16(18)19)7-8-13(11)20-4/h5,7-9H,1,6,10H2,2-4H3
InChIKeyUMNVVKFHGVELAX-UHFFFAOYSA-N
XLogP2.90
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate
CID 70239627
ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
CID 104572305
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324
ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
CID 17370896
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate?
The IUPAC name of ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate (CID 102639117) is ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate?
The canonical SMILES for ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate is C=CC(C)(Cc1cc([N+](=O)[O-])ccc1OC)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate?
The InChIKey is UMNVVKFHGVELAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-5-15(3,14(17)21-6-2)10-11-9-12(16(18)19)7-8-13(11)20-4/h5,7-9H,1,6,10H2,2-4H3.
What are the key properties of ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate?
ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate has a molecular weight of 293.32 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate is sourced from PubChem (CID 102639117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).