(4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C13H16N4O3 — CID 71576751

IUPAC(4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCNc1ccc(C2=NNC(=O)C[C@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-3-14-10-5-4-9(7-11(10)17(19)20)13-8(2)6-12(18)15-16-13/h4-5,7-8,14H,3,6H2,1-2H3,(H,15,18)/t8-/m1/s1
InChIKeyQHCLIQQQTKJNTN-MRVPVSSYSA-N
MW276.30 g/mol
LogP1.89
Rot. Bonds4

About (4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

(4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 71576751) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID71576751
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCNc1ccc(C2=NNC(=O)C[C@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-3-14-10-5-4-9(7-11(10)17(19)20)13-8(2)6-12(18)15-16-13/h4-5,7-8,14H,3,6H2,1-2H3,(H,15,18)/t8-/m1/s1
InChIKeyQHCLIQQQTKJNTN-MRVPVSSYSA-N
XLogP1.89
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 71576751) is (4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CCNc1ccc(C2=NNC(=O)C[C@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of (4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is QHCLIQQQTKJNTN-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-14-10-5-4-9(7-11(10)17(19)20)13-8(2)6-12(18)15-16-13/h4-5,7-8,14H,3,6H2,1-2H3,(H,15,18)/t8-/m1/s1.
What are the key properties of (4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
(4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 276.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-(ethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 71576751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).