1-methyl-3-nitrocyclopenta-1,3-diene

C6H7NO2 — CID 59035933

IUPAC1-methyl-3-nitrocyclopenta-1,3-diene
SMILESCC1=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C6H7NO2/c1-5-2-3-6(4-5)7(8)9/h3-4H,2H2,1H3
InChIKeyXXKDGUCAPZNIFN-UHFFFAOYSA-N
MW125.13 g/mol
LogP1.50
Rot. Bonds1

About 1-methyl-3-nitrocyclopenta-1,3-diene

1-methyl-3-nitrocyclopenta-1,3-diene (PubChem CID 59035933) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-methyl-3-nitrocyclopenta-1,3-diene.

Molecular Properties

Compound Name1-methyl-3-nitrocyclopenta-1,3-diene
PubChem CID59035933
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name1-methyl-3-nitrocyclopenta-1,3-diene
SMILESCC1=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C6H7NO2/c1-5-2-3-6(4-5)7(8)9/h3-4H,2H2,1H3
InChIKeyXXKDGUCAPZNIFN-UHFFFAOYSA-N
XLogP1.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-3-nitrocyclopenta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitrocyclopenta-1,3-diene?
The IUPAC name of 1-methyl-3-nitrocyclopenta-1,3-diene (CID 59035933) is 1-methyl-3-nitrocyclopenta-1,3-diene.
What is the SMILES notation for 1-methyl-3-nitrocyclopenta-1,3-diene?
The canonical SMILES for 1-methyl-3-nitrocyclopenta-1,3-diene is CC1=CC([N+](=O)[O-])=CC1.
What is the InChIKey of 1-methyl-3-nitrocyclopenta-1,3-diene?
The InChIKey is XXKDGUCAPZNIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-5-2-3-6(4-5)7(8)9/h3-4H,2H2,1H3.
What are the key properties of 1-methyl-3-nitrocyclopenta-1,3-diene?
1-methyl-3-nitrocyclopenta-1,3-diene has a molecular weight of 125.13 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitrocyclopenta-1,3-diene is sourced from PubChem (CID 59035933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).