(1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate

C17H16N2O4 — CID 91644207

IUPAC(1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate
SMILESO=C(OC1(C2CC2)CC1)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C17H16N2O4/c20-14-6-7-15(21)19(18-14)13-3-1-2-11(10-13)16(22)23-17(8-9-17)12-4-5-12/h1-3,6-7,10,12H,4-5,8-9H2,(H,18,20)
InChIKeyTXDSYUOVWJSSIJ-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.63
Rot. Bonds4

About (1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate

(1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate (PubChem CID 91644207) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is (1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate.

Molecular Properties

Compound Name(1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate
PubChem CID91644207
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name(1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate
SMILESO=C(OC1(C2CC2)CC1)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C17H16N2O4/c20-14-6-7-15(21)19(18-14)13-3-1-2-11(10-13)16(22)23-17(8-9-17)12-4-5-12/h1-3,6-7,10,12H,4-5,8-9H2,(H,18,20)
InChIKeyTXDSYUOVWJSSIJ-UHFFFAOYSA-N
XLogP1.63
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)ethyl 4-methylbenzenecarboxylate
CID 1474527
3-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-1-yl)benzoic acid
CID 3114520
3-(3-Oxo-tetrahydro-pyridazin-1-yl)-benzoic acid ethyl ester
CID 15056522
Tert-butyl 3-(prop-2-enamido)benzoate
CID 69657665
Ethyl 3-(cyclohexanecarbonylamino)benzoate
CID 836494
tert-Butyl 3-(2-fluoroacetamido)benzoate
CID 134827806
Butyl 3-(2-methylpropanoylamino)benzoate
CID 1591471
Ethyl 3-(2-propylpentanoylamino)benzoate
CID 2227827
Methyl 3-(5-hydroxy-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoate
CID 91015958
Ethyl 3-(5-hydroxy-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoate
CID 135330961
Tert-butyl 3-benzamido-2-fluorobenzoate
CID 172557344
Ethyl 3-(3-cyclohexylpropanoylamino)benzoate
CID 889792

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
The IUPAC name of (1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate (CID 91644207) is (1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate.
What is the SMILES notation for (1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
The canonical SMILES for (1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate is O=C(OC1(C2CC2)CC1)c1cccc(-n2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of (1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
The InChIKey is TXDSYUOVWJSSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-14-6-7-15(21)19(18-14)13-3-1-2-11(10-13)16(22)23-17(8-9-17)12-4-5-12/h1-3,6-7,10,12H,4-5,8-9H2,(H,18,20).
What are the key properties of (1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
(1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate has a molecular weight of 312.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropylcyclopropyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate is sourced from PubChem (CID 91644207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).