acetic acid;isoquinoline

C11H11NO2 — CID 66713221

IUPACacetic acid;isoquinoline
SMILESCC(=O)O.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C2H4O2/c1-2-4-9-7-10-6-5-8(9)3-1;1-2(3)4/h1-7H;1H3,(H,3,4)
InChIKeyGTLGCVNXHYNZLC-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.33
Rot. Bonds

About acetic acid;isoquinoline

acetic acid;isoquinoline (PubChem CID 66713221) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is acetic acid;isoquinoline.

Molecular Properties

Compound Nameacetic acid;isoquinoline
PubChem CID66713221
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Nameacetic acid;isoquinoline
SMILESCC(=O)O.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C2H4O2/c1-2-4-9-7-10-6-5-8(9)3-1;1-2(3)4/h1-7H;1H3,(H,3,4)
InChIKeyGTLGCVNXHYNZLC-UHFFFAOYSA-N
XLogP2.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

but-2-enedioic acid;isoquinoline
CID 66628488
isoquinoline;N-phenylacetamide
CID 70376820
hydroxylamine;isoquinoline
CID 158472415
ethane;isoquinoline;hydroiodide
CID 153349858
isoquinoline;1,2,2-triphenylethenylbenzene
CID 159280629
isoquinoline;1,3,5-triazine
CID 175198893
isoquinoline;prop-1-ene
CID 142462490
fluoroboronic acid;isoquinoline
CID 172796468
ethyl 2-methylpropanoate;isoquinoline
CID 158006464
dichloroiron;isoquinoline
CID 157065360
isoquinoline;quinoxaline-2-carboxylic acid
CID 159466037
amino 2,2-dihydroxyacetate;isoquinoline;platinum
CID 87850656

Frequently Asked Questions

What is the IUPAC name of acetic acid;isoquinoline?
The IUPAC name of acetic acid;isoquinoline (CID 66713221) is acetic acid;isoquinoline.
What is the SMILES notation for acetic acid;isoquinoline?
The canonical SMILES for acetic acid;isoquinoline is CC(=O)O.c1ccc2cnccc2c1.
What is the InChIKey of acetic acid;isoquinoline?
The InChIKey is GTLGCVNXHYNZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C2H4O2/c1-2-4-9-7-10-6-5-8(9)3-1;1-2(3)4/h1-7H;1H3,(H,3,4).
What are the key properties of acetic acid;isoquinoline?
acetic acid;isoquinoline has a molecular weight of 189.21 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;isoquinoline is sourced from PubChem (CID 66713221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).