2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C15H15Cl2NO4 — CID 67684868

IUPAC2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESNC1(C(=O)O)C(Cc2cccc(Cl)c2Cl)CC2C(C(=O)O)C21
InChIInChI=1S/C15H15Cl2NO4/c16-9-3-1-2-6(12(9)17)4-7-5-8-10(13(19)20)11(8)15(7,18)14(21)22/h1-3,7-8,10-11H,4-5,18H2,(H,19,20)(H,21,22)
InChIKeyRDTFIPOQJYBYMP-UHFFFAOYSA-N
MW344.19 g/mol
LogP2.28
Rot. Bonds4

About 2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 67684868) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID67684868
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESNC1(C(=O)O)C(Cc2cccc(Cl)c2Cl)CC2C(C(=O)O)C21
InChIInChI=1S/C15H15Cl2NO4/c16-9-3-1-2-6(12(9)17)4-7-5-8-10(13(19)20)11(8)15(7,18)14(21)22/h1-3,7-8,10-11H,4-5,18H2,(H,19,20)(H,21,22)
InChIKeyRDTFIPOQJYBYMP-UHFFFAOYSA-N
XLogP2.28
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of 2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 67684868) is 2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for 2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for 2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is NC1(C(=O)O)C(Cc2cccc(Cl)c2Cl)CC2C(C(=O)O)C21.
What is the InChIKey of 2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is RDTFIPOQJYBYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO4/c16-9-3-1-2-6(12(9)17)4-7-5-8-10(13(19)20)11(8)15(7,18)14(21)22/h1-3,7-8,10-11H,4-5,18H2,(H,19,20)(H,21,22).
What are the key properties of 2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 344.19 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2,3-dichlorophenyl)methyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 67684868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).