(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid

C11H8N2O4 — CID 177042284

IUPAC(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2c(O)cccc2c(=O)[nH]1
InChIInChI=1S/C11H8N2O4/c14-7-3-1-2-6-10(7)12-8(13-11(6)17)4-5-9(15)16/h1-5,14H,(H,15,16)(H,12,13,17)/b5-4+
InChIKeyPBKGSYZIZZXWCT-SNAWJCMRSA-N
MW232.20 g/mol
LogP0.73
Rot. Bonds2

About (E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid

(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid (PubChem CID 177042284) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is (E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid
PubChem CID177042284
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2c(O)cccc2c(=O)[nH]1
InChIInChI=1S/C11H8N2O4/c14-7-3-1-2-6-10(7)12-8(13-11(6)17)4-5-9(15)16/h1-5,14H,(H,15,16)(H,12,13,17)/b5-4+
InChIKeyPBKGSYZIZZXWCT-SNAWJCMRSA-N
XLogP0.73
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate
CID 136732083
3-(1H-benzimidazol-2-yl)prop-2-enoic acid
CID 4702151
(E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid
CID 22457661
9-aminoacridin-4-ol;(Z)-but-2-enedioic acid
CID 45105090
2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135468171
3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
CID 168551832
(E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid
CID 84628619
4-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)benzonitrile
CID 135411211
3-(8-hydroxyquinolin-5-yl)prop-2-enoic acid
CID 175924334
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135514039
2-(2-naphthalen-1-ylethenyl)-3H-quinazolin-4-one
CID 135471735
4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde
CID 136918023

Frequently Asked Questions

What is the IUPAC name of (E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid (CID 177042284) is (E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1nc2c(O)cccc2c(=O)[nH]1.
What is the InChIKey of (E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid?
The InChIKey is PBKGSYZIZZXWCT-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-7-3-1-2-6-10(7)12-8(13-11(6)17)4-5-9(15)16/h1-5,14H,(H,15,16)(H,12,13,17)/b5-4+.
What are the key properties of (E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid?
(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid has a molecular weight of 232.20 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 177042284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).