(E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid

C11H8N2O3 — CID 12841549

IUPAC(E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/n1cnc2ccccc2c1=O
InChIInChI=1S/C11H8N2O3/c14-10(15)5-6-13-7-12-9-4-2-1-3-8(9)11(13)16/h1-7H,(H,14,15)/b6-5+
InChIKeyJVXJNZOYMJJARA-AATRIKPKSA-N
MW216.20 g/mol
LogP0.95
Rot. Bonds2

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

(E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid (PubChem CID 12841549) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is (E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid
PubChem CID12841549
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name(E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/n1cnc2ccccc2c1=O
InChIInChI=1S/C11H8N2O3/c14-10(15)5-6-13-7-12-9-4-2-1-3-8(9)11(13)16/h1-7H,(H,14,15)/b6-5+
InChIKeyJVXJNZOYMJJARA-AATRIKPKSA-N
XLogP0.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
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-(4-oxoquinazolin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid (CID 12841549) is (E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid is O=C(O)/C=C/n1cnc2ccccc2c1=O.
What is the InChIKey of (E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid?
The InChIKey is JVXJNZOYMJJARA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-10(15)5-6-13-7-12-9-4-2-1-3-8(9)11(13)16/h1-7H,(H,14,15)/b6-5+.
What are the key properties of (E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid?
(E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid has a molecular weight of 216.20 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 12841549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).