2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid

C12H9ClN2O4 — CID 67358680

IUPAC2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)CNc1nc2ccc(Cl)cc2cc1C(=O)O
InChIInChI=1S/C12H9ClN2O4/c13-7-1-2-9-6(3-7)4-8(12(18)19)11(15-9)14-5-10(16)17/h1-4H,5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyYNGZZNNAMZJXPU-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.08
Rot. Bonds4

About 2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid

2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid (PubChem CID 67358680) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid
PubChem CID67358680
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)CNc1nc2ccc(Cl)cc2cc1C(=O)O
InChIInChI=1S/C12H9ClN2O4/c13-7-1-2-9-6(3-7)4-8(12(18)19)11(15-9)14-5-10(16)17/h1-4H,5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyYNGZZNNAMZJXPU-UHFFFAOYSA-N
XLogP2.08
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67359553
2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256876
2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255965
2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357599
2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254559
2-[(6-chloroisoquinolin-1-yl)amino]acetic acid
CID 82571044
2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid
CID 45255966
2-[[(1S)-1-carboxy-2-(3-chloro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255158
2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256347
2-[(6-chloro-1,3-benzoxazol-2-yl)amino]acetic acid
CID 83839879
2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67377073
2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254373

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid (CID 67358680) is 2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid is O=C(O)CNc1nc2ccc(Cl)cc2cc1C(=O)O.
What is the InChIKey of 2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid?
The InChIKey is YNGZZNNAMZJXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-7-1-2-9-6(3-7)4-8(12(18)19)11(15-9)14-5-10(16)17/h1-4H,5H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid?
2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid has a molecular weight of 280.67 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 67358680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).