1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid

C11H13N3O4 — CID 113312202

IUPAC1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)c1ccc(NCC2(C(=O)O)CC2)nn1
InChIInChI=1S/C11H13N3O4/c1-18-9(15)7-2-3-8(14-13-7)12-6-11(4-5-11)10(16)17/h2-3H,4-6H2,1H3,(H,12,14)(H,16,17)
InChIKeyJFTFCDBNEREDHZ-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.54
Rot. Bonds5

About 1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113312202) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113312202
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)c1ccc(NCC2(C(=O)O)CC2)nn1
InChIInChI=1S/C11H13N3O4/c1-18-9(15)7-2-3-8(14-13-7)12-6-11(4-5-11)10(16)17/h2-3H,4-6H2,1H3,(H,12,14)(H,16,17)
InChIKeyJFTFCDBNEREDHZ-UHFFFAOYSA-N
XLogP0.54
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid (CID 113312202) is 1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid is COC(=O)c1ccc(NCC2(C(=O)O)CC2)nn1.
What is the InChIKey of 1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JFTFCDBNEREDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-18-9(15)7-2-3-8(14-13-7)12-6-11(4-5-11)10(16)17/h2-3H,4-6H2,1H3,(H,12,14)(H,16,17).
What are the key properties of 1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-methoxycarbonylpyridazin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113312202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).