3-(3-oxo-3aH-indazol-2-yl)propanoic acid

C10H10N2O3 — CID 78198745

IUPAC3-(3-oxo-3aH-indazol-2-yl)propanoic acid
SMILESO=C(O)CCN1N=C2C=CC=CC2C1=O
InChIInChI=1S/C10H10N2O3/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11-12/h1-4,7H,5-6H2,(H,13,14)
InChIKeyBQRXBPVNPQVANJ-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.40
Rot. Bonds3

About 3-(3-oxo-3aH-indazol-2-yl)propanoic acid

3-(3-oxo-3aH-indazol-2-yl)propanoic acid (PubChem CID 78198745) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(3-oxo-3aH-indazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-3aH-indazol-2-yl)propanoic acid
PubChem CID78198745
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name3-(3-oxo-3aH-indazol-2-yl)propanoic acid
SMILESO=C(O)CCN1N=C2C=CC=CC2C1=O
InChIInChI=1S/C10H10N2O3/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11-12/h1-4,7H,5-6H2,(H,13,14)
InChIKeyBQRXBPVNPQVANJ-UHFFFAOYSA-N
XLogP0.40
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
3-(2-chloroethyl)-4aH-quinazoline-2,4-dione
CID 71650918
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-prop-2-enylhexanamide
CID 78326031
2-[(4-oxo-4aH-quinazolin-2-yl)methoxy]acetic acid
CID 74456136
2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
CID 117272901
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(2-methoxyethyl)propanamide
CID 78328124
N-butyl-6-(2,4-dioxo-4aH-quinazolin-3-yl)hexanamide
CID 78341563
1-(4-oxo-4aH-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 74552542
2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
CID 117272902
ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
CID 73453160
N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78330377
methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate
CID 78351305

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-3aH-indazol-2-yl)propanoic acid?
The IUPAC name of 3-(3-oxo-3aH-indazol-2-yl)propanoic acid (CID 78198745) is 3-(3-oxo-3aH-indazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-oxo-3aH-indazol-2-yl)propanoic acid?
The canonical SMILES for 3-(3-oxo-3aH-indazol-2-yl)propanoic acid is O=C(O)CCN1N=C2C=CC=CC2C1=O.
What is the InChIKey of 3-(3-oxo-3aH-indazol-2-yl)propanoic acid?
The InChIKey is BQRXBPVNPQVANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11-12/h1-4,7H,5-6H2,(H,13,14).
What are the key properties of 3-(3-oxo-3aH-indazol-2-yl)propanoic acid?
3-(3-oxo-3aH-indazol-2-yl)propanoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-3aH-indazol-2-yl)propanoic acid is sourced from PubChem (CID 78198745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).