(E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid

C17H13N3O2 — CID 52931998

IUPAC(E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Nc2cnc3ccccc3n2)c1
InChIInChI=1S/C17H13N3O2/c21-17(22)9-8-12-4-3-5-13(10-12)19-16-11-18-14-6-1-2-7-15(14)20-16/h1-11H,(H,19,20)(H,21,22)/b9-8+
InChIKeyVUKKKRTYXGZLFP-CMDGGOBGSA-N
MW291.31 g/mol
LogP3.47
Rot. Bonds4

About (E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid (PubChem CID 52931998) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is (E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid
PubChem CID52931998
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name(E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Nc2cnc3ccccc3n2)c1
InChIInChI=1S/C17H13N3O2/c21-17(22)9-8-12-4-3-5-13(10-12)19-16-11-18-14-6-1-2-7-15(14)20-16/h1-11H,(H,19,20)(H,21,22)/b9-8+
InChIKeyVUKKKRTYXGZLFP-CMDGGOBGSA-N
XLogP3.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid (CID 52931998) is (E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(Nc2cnc3ccccc3n2)c1.
What is the InChIKey of (E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid?
The InChIKey is VUKKKRTYXGZLFP-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-17(22)9-8-12-4-3-5-13(10-12)19-16-11-18-14-6-1-2-7-15(14)20-16/h1-11H,(H,19,20)(H,21,22)/b9-8+.
What are the key properties of (E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid has a molecular weight of 291.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 52931998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).