isoquinoline;quinoxaline-2-carboxylic acid

C18H13N3O2 — CID 159466037

IUPACisoquinoline;quinoxaline-2-carboxylic acid
SMILESO=C(O)c1cnc2ccccc2n1.c1ccc2cnccc2c1
InChIInChI=1S/C9H6N2O2.C9H7N/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8;1-2-4-9-7-10-6-5-8(9)3-1/h1-5H,(H,12,13);1-7H
InChIKeyLVEQOVLBSWEGSY-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.56
Rot. Bonds1

About isoquinoline;quinoxaline-2-carboxylic acid

isoquinoline;quinoxaline-2-carboxylic acid (PubChem CID 159466037) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is isoquinoline;quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Nameisoquinoline;quinoxaline-2-carboxylic acid
PubChem CID159466037
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Nameisoquinoline;quinoxaline-2-carboxylic acid
SMILESO=C(O)c1cnc2ccccc2n1.c1ccc2cnccc2c1
InChIInChI=1S/C9H6N2O2.C9H7N/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8;1-2-4-9-7-10-6-5-8(9)3-1/h1-5H,(H,12,13);1-7H
InChIKeyLVEQOVLBSWEGSY-UHFFFAOYSA-N
XLogP3.56
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;isoquinoline
CID 66713221
but-2-enedioic acid;isoquinoline
CID 66628488
hydroxylamine;isoquinoline
CID 158472415
pyrido[2,3-g]quinoxaline-2-carboxylic acid
CID 67024086
isoquinoline;1,2,2-triphenylethenylbenzene
CID 159280629
1,6-naphthyridine-2-carboxylic acid;hydrochloride
CID 170943375
isoquinoline;N-phenylacetamide
CID 70376820
isoquinoline;1,3,5-triazine
CID 175198893
ethane;isoquinoline;hydroiodide
CID 153349858
isoquinoline;nitrobenzene
CID 71001865
1-pyrido[3,4-b]pyrazin-3-ylethanone
CID 84654616
fluoromethanesulfonic acid;isoquinoline
CID 161311899

Frequently Asked Questions

What is the IUPAC name of isoquinoline;quinoxaline-2-carboxylic acid?
The IUPAC name of isoquinoline;quinoxaline-2-carboxylic acid (CID 159466037) is isoquinoline;quinoxaline-2-carboxylic acid.
What is the SMILES notation for isoquinoline;quinoxaline-2-carboxylic acid?
The canonical SMILES for isoquinoline;quinoxaline-2-carboxylic acid is O=C(O)c1cnc2ccccc2n1.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;quinoxaline-2-carboxylic acid?
The InChIKey is LVEQOVLBSWEGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C9H7N/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8;1-2-4-9-7-10-6-5-8(9)3-1/h1-5H,(H,12,13);1-7H.
What are the key properties of isoquinoline;quinoxaline-2-carboxylic acid?
isoquinoline;quinoxaline-2-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;quinoxaline-2-carboxylic acid is sourced from PubChem (CID 159466037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).