(E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid

C14H11N3O4 — CID 116787743

IUPAC(E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)Nc2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C14H11N3O4/c18-12-7-6-11(16-17-12)15-14(21)10-4-1-9(2-5-10)3-8-13(19)20/h1-8H,(H,17,18)(H,19,20)(H,15,16,21)/b8-3+
InChIKeyPDEQTMHJXNQGGJ-FPYGCLRLSA-N
MW285.26 g/mol
LogP1.12
Rot. Bonds4

About (E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 116787743) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is (E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID116787743
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name(E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)Nc2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C14H11N3O4/c18-12-7-6-11(16-17-12)15-14(21)10-4-1-9(2-5-10)3-8-13(19)20/h1-8H,(H,17,18)(H,19,20)(H,15,16,21)/b8-3+
InChIKeyPDEQTMHJXNQGGJ-FPYGCLRLSA-N
XLogP1.12
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.12
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

4-fluoro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116786641
6-bromo-N-(6-oxo-1H-pyridazin-3-yl)naphthalene-2-carboxamide
CID 116787217
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411611
4-amino-3,5-dichloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116786983
N-(6-oxo-1H-pyridazin-3-yl)-1H-indazole-6-carboxamide
CID 116787487
(E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide
CID 116786515
4-bromo-N-(6-oxo-1H-pyridazin-3-yl)-3-(trifluoromethyl)benzamide
CID 116787203
3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 66965268
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
3-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907137
2-bromo-5-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116787216

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 116787743) is (E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)Nc2ccc(=O)[nH]n2)cc1.
What is the InChIKey of (E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is PDEQTMHJXNQGGJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C14H11N3O4/c18-12-7-6-11(16-17-12)15-14(21)10-4-1-9(2-5-10)3-8-13(19)20/h1-8H,(H,17,18)(H,19,20)(H,15,16,21)/b8-3+.
What are the key properties of (E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(6-oxo-1H-pyridazin-3-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 116787743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).