(Z)-but-2-enedioic acid;pyridazin-3-amine

C8H9N3O4 — CID 172845620

IUPAC(Z)-but-2-enedioic acid;pyridazin-3-amine
SMILESNc1cccnn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H5N3.C4H4O4/c5-4-2-1-3-6-7-4;5-3(6)1-2-4(7)8/h1-3H,(H2,5,7);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXJLMNTISSSYCFM-BTJKTKAUSA-N
MW211.18 g/mol
LogP-0.23
Rot. Bonds2

About (Z)-but-2-enedioic acid;pyridazin-3-amine

(Z)-but-2-enedioic acid;pyridazin-3-amine (PubChem CID 172845620) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;pyridazin-3-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;pyridazin-3-amine
PubChem CID172845620
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name(Z)-but-2-enedioic acid;pyridazin-3-amine
SMILESNc1cccnn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H5N3.C4H4O4/c5-4-2-1-3-6-7-4;5-3(6)1-2-4(7)8/h1-3H,(H2,5,7);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXJLMNTISSSYCFM-BTJKTKAUSA-N
XLogP-0.23
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;pyridazin-3-amine
CID 123792295
aniline;but-2-enedioic acid
CID 160758978
bis(azepin-2-one);bis((E)-but-2-enedioic acid)
CID 67657708
acetic acid;pyridazine-3-carboxylic acid
CID 162329499
azepin-4-one;(Z)-but-2-enedioic acid
CID 162312331
but-2-enedioic acid;bis(pyridine)
CID 173055227
pyridazine-3-carboxamide;pyridine
CID 172726513
3-fluoropyridazine;oxalic acid
CID 175339243
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526082

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;pyridazin-3-amine?
The IUPAC name of (Z)-but-2-enedioic acid;pyridazin-3-amine (CID 172845620) is (Z)-but-2-enedioic acid;pyridazin-3-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;pyridazin-3-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;pyridazin-3-amine is Nc1cccnn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;pyridazin-3-amine?
The InChIKey is XJLMNTISSSYCFM-BTJKTKAUSA-N. The full InChI is InChI=1S/C4H5N3.C4H4O4/c5-4-2-1-3-6-7-4;5-3(6)1-2-4(7)8/h1-3H,(H2,5,7);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;pyridazin-3-amine?
(Z)-but-2-enedioic acid;pyridazin-3-amine has a molecular weight of 211.18 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;pyridazin-3-amine is sourced from PubChem (CID 172845620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).