ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate

C11H15NO4 — CID 134905790

IUPACethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(C(C)(C)[N+](=O)[O-])=CC1
InChIInChI=1S/C11H15NO4/c1-4-16-10(13)8-5-6-9(7-8)11(2,3)12(14)15/h6-7H,4-5H2,1-3H3
InChIKeyXPEXXZKQJILYDQ-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.86
Rot. Bonds4

About ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate

ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate (PubChem CID 134905790) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate
PubChem CID134905790
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(C(C)(C)[N+](=O)[O-])=CC1
InChIInChI=1S/C11H15NO4/c1-4-16-10(13)8-5-6-9(7-8)11(2,3)12(14)15/h6-7H,4-5H2,1-3H3
InChIKeyXPEXXZKQJILYDQ-UHFFFAOYSA-N
XLogP1.86
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.86
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

Ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate
CID 134890528
Methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate
CID 20619347
(3E,4E)-4-ethylidene-3-(2-nitropropylidene)oxolan-2-one
CID 144460543
Butyl 3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 173225996
diethyl (E)-5-methyl-5-nitrohex-2-enedioate
CID 10682689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate (CID 134905790) is ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate is CCOC(=O)C1=CC(C(C)(C)[N+](=O)[O-])=CC1.
What is the InChIKey of ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate?
The InChIKey is XPEXXZKQJILYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-16-10(13)8-5-6-9(7-8)11(2,3)12(14)15/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate?
ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 134905790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).