3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid

C12H10ClNO3 — CID 82063042

IUPAC3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid
SMILESO=C(O)CCn1ccc2cc(Cl)ccc2c1=O
InChIInChI=1S/C12H10ClNO3/c13-9-1-2-10-8(7-9)3-5-14(12(10)17)6-4-11(15)16/h1-3,5,7H,4,6H2,(H,15,16)
InChIKeyPEWGCSCCHXNJEH-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.13
Rot. Bonds3

About 3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid

3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid (PubChem CID 82063042) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid
PubChem CID82063042
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid
SMILESO=C(O)CCn1ccc2cc(Cl)ccc2c1=O
InChIInChI=1S/C12H10ClNO3/c13-9-1-2-10-8(7-9)3-5-14(12(10)17)6-4-11(15)16/h1-3,5,7H,4,6H2,(H,15,16)
InChIKeyPEWGCSCCHXNJEH-UHFFFAOYSA-N
XLogP2.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-chloro-4-oxoquinolin-1-yl)propanoic acid
CID 53264256
3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 117099846
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
2-(2-aminoethyl)-6-fluoroisoquinolin-1-one
CID 82063108
3-(4-oxothieno[3,2-c]pyridin-5-yl)propanoic acid
CID 112556961
2-(4-aminobutyl)-6-methylisoquinolin-1-one
CID 82063079
2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid
CID 117099839
2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
CID 82063004
3-(5-chloroindol-1-yl)propanehydrazide
CID 63878514
(E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine
CID 18986305
3-(4-oxoquinolin-1-yl)propanoic acid
CID 53264528
3-(6-chloro-5-methoxyindol-1-yl)propanoic acid
CID 82499558

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid (CID 82063042) is 3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid is O=C(O)CCn1ccc2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid?
The InChIKey is PEWGCSCCHXNJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-9-1-2-10-8(7-9)3-5-14(12(10)17)6-4-11(15)16/h1-3,5,7H,4,6H2,(H,15,16).
What are the key properties of 3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid?
3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid has a molecular weight of 251.67 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 82063042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).