(E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid

C12H11N3O3 — CID 122360690

IUPAC(E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCn1nc(NC(=O)/C=C/C(=O)O)c2ccccc21
InChIInChI=1S/C12H11N3O3/c1-15-9-5-3-2-4-8(9)12(14-15)13-10(16)6-7-11(17)18/h2-7H,1H3,(H,17,18)(H,13,14,16)/b7-6+
InChIKeyGAPLBQQJSXXHFY-VOTSOKGWSA-N
MW245.24 g/mol
LogP1.15
Rot. Bonds3

About (E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 122360690) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is (E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID122360690
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name(E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCn1nc(NC(=O)/C=C/C(=O)O)c2ccccc21
InChIInChI=1S/C12H11N3O3/c1-15-9-5-3-2-4-8(9)12(14-15)13-10(16)6-7-11(17)18/h2-7H,1H3,(H,17,18)(H,13,14,16)/b7-6+
InChIKeyGAPLBQQJSXXHFY-VOTSOKGWSA-N
XLogP1.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid (CID 122360690) is (E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid is Cn1nc(NC(=O)/C=C/C(=O)O)c2ccccc21.
What is the InChIKey of (E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is GAPLBQQJSXXHFY-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-15-9-5-3-2-4-8(9)12(14-15)13-10(16)6-7-11(17)18/h2-7H,1H3,(H,17,18)(H,13,14,16)/b7-6+.
What are the key properties of (E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 245.24 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-methylindazol-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 122360690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).