4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid

C10H11NO4 — CID 143658764

IUPAC4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid
SMILESCC1=CC=C(C(=O)O)C([N+](=O)[O-])C=C1C
InChIInChI=1S/C10H11NO4/c1-6-3-4-8(10(12)13)9(11(14)15)5-7(6)2/h3-5,9H,1-2H3,(H,12,13)
InChIKeyLVVUQRYQSUVMND-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.55
Rot. Bonds2

About 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid

4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid (PubChem CID 143658764) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid
PubChem CID143658764
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid
SMILESCC1=CC=C(C(=O)O)C([N+](=O)[O-])C=C1C
InChIInChI=1S/C10H11NO4/c1-6-3-4-8(10(12)13)9(11(14)15)5-7(6)2/h3-5,9H,1-2H3,(H,12,13)
InChIKeyLVVUQRYQSUVMND-UHFFFAOYSA-N
XLogP1.55
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.55
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'}

Analyze 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid 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 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid (CID 143658764) is 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid is CC1=CC=C(C(=O)O)C([N+](=O)[O-])C=C1C.
What is the InChIKey of 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid?
The InChIKey is LVVUQRYQSUVMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-6-3-4-8(10(12)13)9(11(14)15)5-7(6)2/h3-5,9H,1-2H3,(H,12,13).
What are the key properties of 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid?
4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 143658764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).