(E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid

C13H8N2O3 — CID 19956348

IUPAC(E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1c(O)cnc2ccccc12)C(=O)O
InChIInChI=1S/C13H8N2O3/c14-6-8(13(17)18)5-10-9-3-1-2-4-11(9)15-7-12(10)16/h1-5,7,16H,(H,17,18)/b8-5+
InChIKeyVIORHPRGTMJDDV-VMPITWQZSA-N
MW240.22 g/mol
LogP1.93
Rot. Bonds2

About (E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid

(E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid (PubChem CID 19956348) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid
PubChem CID19956348
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name(E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1c(O)cnc2ccccc12)C(=O)O
InChIInChI=1S/C13H8N2O3/c14-6-8(13(17)18)5-10-9-3-1-2-4-11(9)15-7-12(10)16/h1-5,7,16H,(H,17,18)/b8-5+
InChIKeyVIORHPRGTMJDDV-VMPITWQZSA-N
XLogP1.93
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxyquinoline-4-carbaldehyde
CID 59599757
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
CID 54401194
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472
3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid
CID 22687042
(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
CID 21409811
quinoline-4-carbonyl cyanide
CID 119091066
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
(E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide
CID 15687077
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-quinoxalin-2-ylprop-2-enenitrile
CID 9365660

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid (CID 19956348) is (E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid is N#C/C(=C\c1c(O)cnc2ccccc12)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid?
The InChIKey is VIORHPRGTMJDDV-VMPITWQZSA-N. The full InChI is InChI=1S/C13H8N2O3/c14-6-8(13(17)18)5-10-9-3-1-2-4-11(9)15-7-12(10)16/h1-5,7,16H,(H,17,18)/b8-5+.
What are the key properties of (E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid?
(E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid has a molecular weight of 240.22 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 19956348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).