2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid

C14H12ClNO4 — CID 64837241

IUPAC2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
SMILESCC1(C)C2C(=O)N(c3cccc(Cl)c3C(=O)O)C(=O)C21
InChIInChI=1S/C14H12ClNO4/c1-14(2)9-10(14)12(18)16(11(9)17)7-5-3-4-6(15)8(7)13(19)20/h3-5,9-10H,1-2H3,(H,19,20)
InChIKeyQSVWSUGIUAEAIN-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.18
Rot. Bonds2

About 2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid

2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid (PubChem CID 64837241) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
PubChem CID64837241
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
SMILESCC1(C)C2C(=O)N(c3cccc(Cl)c3C(=O)O)C(=O)C21
InChIInChI=1S/C14H12ClNO4/c1-14(2)9-10(14)12(18)16(11(9)17)7-5-3-4-6(15)8(7)13(19)20/h3-5,9-10H,1-2H3,(H,19,20)
InChIKeyQSVWSUGIUAEAIN-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The IUPAC name of 2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid (CID 64837241) is 2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid.
What is the SMILES notation for 2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The canonical SMILES for 2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid is CC1(C)C2C(=O)N(c3cccc(Cl)c3C(=O)O)C(=O)C21.
What is the InChIKey of 2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The InChIKey is QSVWSUGIUAEAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-14(2)9-10(14)12(18)16(11(9)17)7-5-3-4-6(15)8(7)13(19)20/h3-5,9-10H,1-2H3,(H,19,20).
What are the key properties of 2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid has a molecular weight of 293.71 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid is sourced from PubChem (CID 64837241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).