1-carboxy-3-propan-2-ylisoquinolin-5-olate

C13H12NO3- — CID 54724039

IUPAC1-carboxy-3-propan-2-ylisoquinolin-5-olate
SMILESCC(C)c1cc2c([O-])cccc2c(C(=O)O)n1
InChIInChI=1S/C13H13NO3/c1-7(2)10-6-9-8(4-3-5-11(9)15)12(14-10)13(16)17/h3-7,15H,1-2H3,(H,16,17)/p-1
InChIKeyRAONOVMWPFWQPX-UHFFFAOYSA-M
MW230.24 g/mol
LogP2.13
Rot. Bonds2

About 1-carboxy-3-propan-2-ylisoquinolin-5-olate

1-carboxy-3-propan-2-ylisoquinolin-5-olate (PubChem CID 54724039) has the molecular formula C13H12NO3- and a molecular weight of 230.24 g/mol. Its IUPAC name is 1-carboxy-3-propan-2-ylisoquinolin-5-olate.

Molecular Properties

Compound Name1-carboxy-3-propan-2-ylisoquinolin-5-olate
PubChem CID54724039
Molecular FormulaC13H12NO3-
Molecular Weight230.24 g/mol
Exact Mass230.08
IUPAC Name1-carboxy-3-propan-2-ylisoquinolin-5-olate
SMILESCC(C)c1cc2c([O-])cccc2c(C(=O)O)n1
InChIInChI=1S/C13H13NO3/c1-7(2)10-6-9-8(4-3-5-11(9)15)12(14-10)13(16)17/h3-7,15H,1-2H3,(H,16,17)/p-1
InChIKeyRAONOVMWPFWQPX-UHFFFAOYSA-M
XLogP2.13
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-6-propan-2-ylpyridine-2-carboxylic acid
CID 166584147
3,5-dimethylisoquinoline-1-carboxylic acid
CID 84670077
2-(2-propan-2-ylquinolin-4-yl)acetic acid
CID 82081543
iridium;phenanthridine-6-carboxylic acid
CID 59015465
1-[2,8-di(propan-2-yl)quinolin-4-yl]ethanone
CID 82448088
1-(8-methyl-2-propan-2-ylquinolin-4-yl)ethanone
CID 82447892
1-(8-chloro-2-propan-2-ylquinolin-4-yl)ethanone
CID 82448971
7-chloro-2-propan-2-ylquinoline-4-carboxylic acid
CID 60984699
3,4-dimethoxyisoquinoline-1-carboxylic acid
CID 91217863
6-carboxy-7-hydroxynaphthalen-1-olate
CID 54694260
1-(8-ethyl-2-propan-2-ylquinolin-4-yl)ethanone
CID 82447995
N-(3-hydroxyphenyl)-2-propan-2-ylquinoline-4-carboxamide
CID 78823331

Frequently Asked Questions

What is the IUPAC name of 1-carboxy-3-propan-2-ylisoquinolin-5-olate?
The IUPAC name of 1-carboxy-3-propan-2-ylisoquinolin-5-olate (CID 54724039) is 1-carboxy-3-propan-2-ylisoquinolin-5-olate.
What is the SMILES notation for 1-carboxy-3-propan-2-ylisoquinolin-5-olate?
The canonical SMILES for 1-carboxy-3-propan-2-ylisoquinolin-5-olate is CC(C)c1cc2c([O-])cccc2c(C(=O)O)n1.
What is the InChIKey of 1-carboxy-3-propan-2-ylisoquinolin-5-olate?
The InChIKey is RAONOVMWPFWQPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO3/c1-7(2)10-6-9-8(4-3-5-11(9)15)12(14-10)13(16)17/h3-7,15H,1-2H3,(H,16,17)/p-1.
What are the key properties of 1-carboxy-3-propan-2-ylisoquinolin-5-olate?
1-carboxy-3-propan-2-ylisoquinolin-5-olate has a molecular weight of 230.24 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxy-3-propan-2-ylisoquinolin-5-olate is sourced from PubChem (CID 54724039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).