ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate

C12H17NO4 — CID 163986179

IUPACethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C([N+](=O)[O-])C(C)=C(C(C)C)C1
InChIInChI=1S/C12H17NO4/c1-5-17-12(14)10-6-9(7(2)3)8(4)11(10)13(15)16/h7H,5-6H2,1-4H3
InChIKeyTWNSOMUKLLNXET-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.46
Rot. Bonds4

About ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate

ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 163986179) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
PubChem CID163986179
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C([N+](=O)[O-])C(C)=C(C(C)C)C1
InChIInChI=1S/C12H17NO4/c1-5-17-12(14)10-6-9(7(2)3)8(4)11(10)13(15)16/h7H,5-6H2,1-4H3
InChIKeyTWNSOMUKLLNXET-UHFFFAOYSA-N
XLogP2.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.46
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 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate
CID 176961652

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate (CID 163986179) is ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate is CCOC(=O)C1=C([N+](=O)[O-])C(C)=C(C(C)C)C1.
What is the InChIKey of ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is TWNSOMUKLLNXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-5-17-12(14)10-6-9(7(2)3)8(4)11(10)13(15)16/h7H,5-6H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 163986179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).