(E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid

C11H8N2O4 — CID 22457661

IUPAC(E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C11H8N2O4/c14-8(15)5-4-6-2-1-3-7-9(6)12-11(17)13-10(7)16/h1-5H,(H,14,15)(H2,12,13,16,17)/b5-4+
InChIKeySFCROQCDMZJMRW-SNAWJCMRSA-N
MW232.20 g/mol
LogP0.31
Rot. Bonds2

About (E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid

(E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid (PubChem CID 22457661) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is (E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid
PubChem CID22457661
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name(E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C11H8N2O4/c14-8(15)5-4-6-2-1-3-7-9(6)12-11(17)13-10(7)16/h1-5H,(H,14,15)(H2,12,13,16,17)/b5-4+
InChIKeySFCROQCDMZJMRW-SNAWJCMRSA-N
XLogP0.31
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-pent-1-enyl-1H-quinazoline-2,4-dione
CID 54140052
(E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid
CID 134613261
8-fluoro-1H-quinazoline-2,4-dione
CID 10080993
(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid
CID 177042284
3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enoic acid
CID 66966960
(Z)-3-(7-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 83971122
acetic acid;1H-quinazoline-2,4-dione
CID 67165558
3-(2-carboxyethenyl)-2-hydroxybenzoic acid
CID 54227521
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
CID 76847871
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
(E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid
CID 14878035

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid (CID 22457661) is (E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid is O=C(O)/C=C/c1cccc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of (E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid?
The InChIKey is SFCROQCDMZJMRW-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-8(15)5-4-6-2-1-3-7-9(6)12-11(17)13-10(7)16/h1-5H,(H,14,15)(H2,12,13,16,17)/b5-4+.
What are the key properties of (E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid?
(E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid has a molecular weight of 232.20 g/mol, XLogP of 0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid is sourced from PubChem (CID 22457661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).