acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid

C14H15NO6 — CID 174490545

IUPACacetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid
SMILESCC(=O)O.COc1cc2ccc(C(=O)O)cc2c(OC)n1
InChIInChI=1S/C12H11NO4.C2H4O2/c1-16-10-6-7-3-4-8(12(14)15)5-9(7)11(13-10)17-2;1-2(3)4/h3-6H,1-2H3,(H,14,15);1H3,(H,3,4)
InChIKeyVYFYIFWTLRNNNE-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.04
Rot. Bonds3

About acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid

acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid (PubChem CID 174490545) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid
PubChem CID174490545
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Nameacetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid
SMILESCC(=O)O.COc1cc2ccc(C(=O)O)cc2c(OC)n1
InChIInChI=1S/C12H11NO4.C2H4O2/c1-16-10-6-7-3-4-8(12(14)15)5-9(7)11(13-10)17-2;1-2(3)4/h3-6H,1-2H3,(H,14,15);1H3,(H,3,4)
InChIKeyVYFYIFWTLRNNNE-UHFFFAOYSA-N
XLogP2.04
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-8-methylnaphthalene-2-carboxylic acid
CID 91342248
2,3-dimethoxyquinoline-7-carboxylic acid
CID 67754459
2,3-dimethoxy-4-(4-methoxyphenyl)quinoline-7-carboxylic acid
CID 67754522
1-iodo-4-methoxyphthalazine-6-carboxylic acid
CID 87760939
1-methoxy-4-methylisoquinoline-7-carboxylic acid
CID 115063680
methyl 2,3,6-trimethoxypyridine-4-carboxylate
CID 130406819
4-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 4615865
5-acetamido-6-methoxynaphthalene-2-carboxylic acid
CID 167738433
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2-methoxy-6-methylpyridine-4-carboxylic acid;hydrochloride
CID 112756430
5,6,7-trimethoxyphenanthrene-3-carboxylic acid
CID 174758536

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid?
The IUPAC name of acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid (CID 174490545) is acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid.
What is the SMILES notation for acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid?
The canonical SMILES for acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid is CC(=O)O.COc1cc2ccc(C(=O)O)cc2c(OC)n1.
What is the InChIKey of acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid?
The InChIKey is VYFYIFWTLRNNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4.C2H4O2/c1-16-10-6-7-3-4-8(12(14)15)5-9(7)11(13-10)17-2;1-2(3)4/h3-6H,1-2H3,(H,14,15);1H3,(H,3,4).
What are the key properties of acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid?
acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-dimethoxyisoquinoline-7-carboxylic acid is sourced from PubChem (CID 174490545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).