butanedioic acid;isoquinolin-5-amine

C13H14N2O4 — CID 158729130

IUPACbutanedioic acid;isoquinolin-5-amine
SMILESNc1cccc2cnccc12.O=C(O)CCC(=O)O
InChIInChI=1S/C9H8N2.C4H6O4/c10-9-3-1-2-7-6-11-5-4-8(7)9;5-3(6)1-2-4(7)8/h1-6H,10H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyIKWNSXNENFPOSK-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.75
Rot. Bonds3

About butanedioic acid;isoquinolin-5-amine

butanedioic acid;isoquinolin-5-amine (PubChem CID 158729130) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is butanedioic acid;isoquinolin-5-amine.

Molecular Properties

Compound Namebutanedioic acid;isoquinolin-5-amine
PubChem CID158729130
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Namebutanedioic acid;isoquinolin-5-amine
SMILESNc1cccc2cnccc12.O=C(O)CCC(=O)O
InChIInChI=1S/C9H8N2.C4H6O4/c10-9-3-1-2-7-6-11-5-4-8(7)9;5-3(6)1-2-4(7)8/h1-6H,10H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyIKWNSXNENFPOSK-UHFFFAOYSA-N
XLogP1.75
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;isoquinolin-5-amine
CID 143675367
CID 159683901
CID 159683901
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
2-isoquinolin-5-ylacetamide
CID 68785768
1,3-dimethylimidazolidine;isoquinolin-5-amine
CID 142986059
3-isoquinolin-5-ylpropanamide
CID 82578287
2-isoquinolin-5-ylaniline
CID 62812627
3-amino-4-(isoquinolin-5-ylamino)benzoic acid
CID 60989394
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
(2-aminophenyl)-isoquinolin-5-ylmethanol
CID 64832372
2-amino-1-isoquinolin-5-yl-3-phenylpropan-1-one
CID 116552610
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;isoquinolin-5-amine?
The IUPAC name of butanedioic acid;isoquinolin-5-amine (CID 158729130) is butanedioic acid;isoquinolin-5-amine.
What is the SMILES notation for butanedioic acid;isoquinolin-5-amine?
The canonical SMILES for butanedioic acid;isoquinolin-5-amine is Nc1cccc2cnccc12.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;isoquinolin-5-amine?
The InChIKey is IKWNSXNENFPOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C4H6O4/c10-9-3-1-2-7-6-11-5-4-8(7)9;5-3(6)1-2-4(7)8/h1-6H,10H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;isoquinolin-5-amine?
butanedioic acid;isoquinolin-5-amine has a molecular weight of 262.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;isoquinolin-5-amine is sourced from PubChem (CID 158729130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).