3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid

C12H10N2O4 — CID 169461146

IUPAC3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid
SMILESCOC(=O)c1ccc2c(C=CC(=O)O)n[nH]c2c1
InChIInChI=1S/C12H10N2O4/c1-18-12(17)7-2-3-8-9(4-5-11(15)16)13-14-10(8)6-7/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyCUBHVAYRQIBYIL-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.45
Rot. Bonds3

About 3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid

3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid (PubChem CID 169461146) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid
PubChem CID169461146
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid
SMILESCOC(=O)c1ccc2c(C=CC(=O)O)n[nH]c2c1
InChIInChI=1S/C12H10N2O4/c1-18-12(17)7-2-3-8-9(4-5-11(15)16)13-14-10(8)6-7/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyCUBHVAYRQIBYIL-UHFFFAOYSA-N
XLogP1.45
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.45
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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Related Compounds

methyl 3-carbamoyl-1H-indazole-6-carboxylate
CID 166522746
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
CID 22627427
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
[3-(methylamino)phenyl]-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone
CID 142037641
methyl 3-methyl-2H-indazole-6-carboxylate
CID 22387979
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid
CID 169461051
4-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)benzamide
CID 67090200
(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
CID 174448050
methyl 3-(3-fluorophenyl)-1H-indazole-5-carboxylate
CID 22260721
4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoic acid
CID 11437002

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid (CID 169461146) is 3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid is COC(=O)c1ccc2c(C=CC(=O)O)n[nH]c2c1.
What is the InChIKey of 3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid?
The InChIKey is CUBHVAYRQIBYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-12(17)7-2-3-8-9(4-5-11(15)16)13-14-10(8)6-7/h2-6H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid?
3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid has a molecular weight of 246.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 169461146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).