(E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid

C12H10N4O3 — CID 2543144

IUPAC(E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NNc1ncnc2ccccc12
InChIInChI=1S/C12H10N4O3/c17-10(5-6-11(18)19)15-16-12-8-3-1-2-4-9(8)13-7-14-12/h1-7H,(H,15,17)(H,18,19)(H,13,14,16)/b6-5+
InChIKeyHKYDVQRZLWDSMH-AATRIKPKSA-N
MW258.24 g/mol
LogP0.71
Rot. Bonds4

About (E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid

(E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid (PubChem CID 2543144) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid
PubChem CID2543144
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name(E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NNc1ncnc2ccccc12
InChIInChI=1S/C12H10N4O3/c17-10(5-6-11(18)19)15-16-12-8-3-1-2-4-9(8)13-7-14-12/h1-7H,(H,15,17)(H,18,19)(H,13,14,16)/b6-5+
InChIKeyHKYDVQRZLWDSMH-AATRIKPKSA-N
XLogP0.71
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid (CID 2543144) is (E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid is O=C(O)/C=C/C(=O)NNc1ncnc2ccccc12.
What is the InChIKey of (E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid?
The InChIKey is HKYDVQRZLWDSMH-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-10(5-6-11(18)19)15-16-12-8-3-1-2-4-9(8)13-7-14-12/h1-7H,(H,15,17)(H,18,19)(H,13,14,16)/b6-5+.
What are the key properties of (E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid?
(E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid has a molecular weight of 258.24 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2-quinazolin-4-ylhydrazinyl)but-2-enoic acid is sourced from PubChem (CID 2543144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).