3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid

C12H10N2O2 — CID 169460902

IUPAC3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid
SMILESNc1ncc(C=CC(=O)O)c2ccccc12
InChIInChI=1S/C12H10N2O2/c13-12-10-4-2-1-3-9(10)8(7-14-12)5-6-11(15)16/h1-7H,(H2,13,14)(H,15,16)
InChIKeyZTPVSRZXKLMMCC-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.91
Rot. Bonds2

About 3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid

3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid (PubChem CID 169460902) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid
PubChem CID169460902
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid
SMILESNc1ncc(C=CC(=O)O)c2ccccc12
InChIInChI=1S/C12H10N2O2/c13-12-10-4-2-1-3-9(10)8(7-14-12)5-6-11(15)16/h1-7H,(H2,13,14)(H,15,16)
InChIKeyZTPVSRZXKLMMCC-UHFFFAOYSA-N
XLogP1.91
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid
CID 59092286
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid
CID 91757089
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
3-(2,3-diaminophenyl)prop-2-enoic acid
CID 169460294
(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid
CID 67681158
3-(8-hydroxyquinolin-5-yl)prop-2-enoic acid
CID 175924334
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid (CID 169460902) is 3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid is Nc1ncc(C=CC(=O)O)c2ccccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid?
The InChIKey is ZTPVSRZXKLMMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-12-10-4-2-1-3-9(10)8(7-14-12)5-6-11(15)16/h1-7H,(H2,13,14)(H,15,16).
What are the key properties of 3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid?
3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid has a molecular weight of 214.22 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 169460902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).