methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid

C13H12N2O8 — CID 91478534

IUPACmethyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid
SMILESCOC(=O)C1=CC([N+](=O)[O-])=CC1.O=C(O)C1=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C7H7NO4.C6H5NO4/c1-12-7(9)5-2-3-6(4-5)8(10)11;8-6(9)4-1-2-5(3-4)7(10)11/h3-4H,2H2,1H3;2-3H,1H2,(H,8,9)
InChIKeyRFRFONZSOZXFOO-UHFFFAOYSA-N
MW324.25 g/mol
LogP1.21
Rot. Bonds4

About methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid

methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 91478534) has the molecular formula C13H12N2O8 and a molecular weight of 324.25 g/mol. Its IUPAC name is methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Namemethyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid
PubChem CID91478534
Molecular FormulaC13H12N2O8
Molecular Weight324.25 g/mol
Exact Mass324.06
IUPAC Namemethyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid
SMILESCOC(=O)C1=CC([N+](=O)[O-])=CC1.O=C(O)C1=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C7H7NO4.C6H5NO4/c1-12-7(9)5-2-3-6(4-5)8(10)11;8-6(9)4-1-2-5(3-4)7(10)11/h3-4H,2H2,1H3;2-3H,1H2,(H,8,9)
InChIKeyRFRFONZSOZXFOO-UHFFFAOYSA-N
XLogP1.21
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-Nitrocyclopenta-1,3-diene-1-carboxylic acid
CID 20619264
Methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate
CID 20619347
(2E)-4-nitro-2-prop-1-en-2-ylpenta-2,4-dienoic acid
CID 142210865

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid (CID 91478534) is methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid is COC(=O)C1=CC([N+](=O)[O-])=CC1.O=C(O)C1=CC([N+](=O)[O-])=CC1.
What is the InChIKey of methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is RFRFONZSOZXFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C6H5NO4/c1-12-7(9)5-2-3-6(4-5)8(10)11;8-6(9)4-1-2-5(3-4)7(10)11/h3-4H,2H2,1H3;2-3H,1H2,(H,8,9).
What are the key properties of methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid?
methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 324.25 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 91478534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).