3-nitrocyclopenta-1,3-diene-1-carboxylic acid

C6H5NO4 — CID 20619264

IUPAC3-nitrocyclopenta-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C6H5NO4/c8-6(9)4-1-2-5(3-4)7(10)11/h2-3H,1H2,(H,8,9)
InChIKeyJLBDNCIBBKSZSV-UHFFFAOYSA-N
MW155.11 g/mol
LogP0.56
Rot. Bonds2

About 3-nitrocyclopenta-1,3-diene-1-carboxylic acid

3-nitrocyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 20619264) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is 3-nitrocyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-nitrocyclopenta-1,3-diene-1-carboxylic acid
PubChem CID20619264
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Name3-nitrocyclopenta-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C6H5NO4/c8-6(9)4-1-2-5(3-4)7(10)11/h2-3H,1H2,(H,8,9)
InChIKeyJLBDNCIBBKSZSV-UHFFFAOYSA-N
XLogP0.56
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-nitrocyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-nitrocyclopenta-1,3-diene-1-carboxylic acid (CID 20619264) is 3-nitrocyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-nitrocyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-nitrocyclopenta-1,3-diene-1-carboxylic acid is O=C(O)C1=CC([N+](=O)[O-])=CC1.
What is the InChIKey of 3-nitrocyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is JLBDNCIBBKSZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c8-6(9)4-1-2-5(3-4)7(10)11/h2-3H,1H2,(H,8,9).
What are the key properties of 3-nitrocyclopenta-1,3-diene-1-carboxylic acid?
3-nitrocyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 155.11 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrocyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 20619264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).