3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid

C12H10ClNO5 — CID 15324757

IUPAC3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid
SMILESNC(Cc1c(C(=O)O)oc2c(Cl)cccc12)C(=O)O
InChIInChI=1S/C12H10ClNO5/c13-7-3-1-2-5-6(4-8(14)11(15)16)10(12(17)18)19-9(5)7/h1-3,8H,4,14H2,(H,15,16)(H,17,18)
InChIKeyQAPDSMUUQCETSJ-UHFFFAOYSA-N
MW283.67 g/mol
LogP1.74
Rot. Bonds4

About 3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid

3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid (PubChem CID 15324757) has the molecular formula C12H10ClNO5 and a molecular weight of 283.67 g/mol. Its IUPAC name is 3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid
PubChem CID15324757
Molecular FormulaC12H10ClNO5
Molecular Weight283.67 g/mol
Exact Mass283.02
IUPAC Name3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid
SMILESNC(Cc1c(C(=O)O)oc2c(Cl)cccc12)C(=O)O
InChIInChI=1S/C12H10ClNO5/c13-7-3-1-2-5-6(4-8(14)11(15)16)10(12(17)18)19-9(5)7/h1-3,8H,4,14H2,(H,15,16)(H,17,18)
InChIKeyQAPDSMUUQCETSJ-UHFFFAOYSA-N
XLogP1.74
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid
CID 114359106
2-amino-3-[2-chloro-6-(dimethylamino)phenyl]propanoic acid
CID 117358774
(7-chloro-2-methyl-1-benzofuran-3-yl)methanamine
CID 83907915
7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187792
2-amino-3-[2-chloro-6-(methoxymethyl)phenyl]propanoic acid
CID 117361170
2,7-dichloro-1-benzofuran-3-carboxylic acid
CID 83823886
2-amino-3-(7-amino-2-methyl-1H-indol-3-yl)propanoic acid
CID 122499525
(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
CID 10880215
1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one
CID 139929639
7-chloro-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 47100020
2-amino-3-(2,6-dichloro-4-piperidin-1-ylphenyl)propanoic acid
CID 170880009
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid (CID 15324757) is 3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid is NC(Cc1c(C(=O)O)oc2c(Cl)cccc12)C(=O)O.
What is the InChIKey of 3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid?
The InChIKey is QAPDSMUUQCETSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO5/c13-7-3-1-2-5-6(4-8(14)11(15)16)10(12(17)18)19-9(5)7/h1-3,8H,4,14H2,(H,15,16)(H,17,18).
What are the key properties of 3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid?
3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid has a molecular weight of 283.67 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 15324757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).