N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide

C14H14N4O4 — CID 121058935

IUPACN-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide
SMILESCc1ccc(=O)n(CCNC(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14N4O4/c1-10-6-7-13(19)17(16-10)9-8-15-14(20)11-4-2-3-5-12(11)18(21)22/h2-7H,8-9H2,1H3,(H,15,20)
InChIKeyGSILRQFUXIMNSG-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.89
Rot. Bonds5

About N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide

N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide (PubChem CID 121058935) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide
PubChem CID121058935
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC NameN-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide
SMILESCc1ccc(=O)n(CCNC(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14N4O4/c1-10-6-7-13(19)17(16-10)9-8-15-14(20)11-4-2-3-5-12(11)18(21)22/h2-7H,8-9H2,1H3,(H,15,20)
InChIKeyGSILRQFUXIMNSG-UHFFFAOYSA-N
XLogP0.89
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-iodo-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058925
2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide
CID 121058927
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide
CID 121059074
2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280423
2-(4-methylbenzoyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058915
2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide
CID 30948429
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 121059030
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]furan-2-carboxamide
CID 121059019
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
5-chloro-2-methoxy-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058895

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide (CID 121058935) is N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide is Cc1ccc(=O)n(CCNC(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide?
The InChIKey is GSILRQFUXIMNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-10-6-7-13(19)17(16-10)9-8-15-14(20)11-4-2-3-5-12(11)18(21)22/h2-7H,8-9H2,1H3,(H,15,20).
What are the key properties of N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide?
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide has a molecular weight of 302.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 121058935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).