2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid

C17H23NO4 — CID 90336052

IUPAC2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid
SMILESCc1c(C)c(C2(C)C(C(=O)O)C2(C)C)c(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H23NO4/c1-8-10(3)13(18(21)22)11(4)9(2)12(8)17(7)14(15(19)20)16(17,5)6/h14H,1-7H3,(H,19,20)
InChIKeyNRJRNMQRYCVLDO-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.83
Rot. Bonds3

About 2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid

2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid (PubChem CID 90336052) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid
PubChem CID90336052
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid
SMILESCc1c(C)c(C2(C)C(C(=O)O)C2(C)C)c(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H23NO4/c1-8-10(3)13(18(21)22)11(4)9(2)12(8)17(7)14(15(19)20)16(17,5)6/h14H,1-7H3,(H,19,20)
InChIKeyNRJRNMQRYCVLDO-UHFFFAOYSA-N
XLogP3.83
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.83
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 2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid (CID 90336052) is 2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid is Cc1c(C)c(C2(C)C(C(=O)O)C2(C)C)c(C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is NRJRNMQRYCVLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-8-10(3)13(18(21)22)11(4)9(2)12(8)17(7)14(15(19)20)16(17,5)6/h14H,1-7H3,(H,19,20).
What are the key properties of 2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid?
2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(2,3,5,6-tetramethyl-4-nitrophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90336052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).