2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide

C14H13ClN4O4 — CID 121058927

IUPAC2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide
SMILESCc1ccc(=O)n(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C14H13ClN4O4/c1-9-2-5-13(20)18(17-9)7-6-16-14(21)11-8-10(19(22)23)3-4-12(11)15/h2-5,8H,6-7H2,1H3,(H,16,21)
InChIKeyGOZZBSJOFNVVTD-UHFFFAOYSA-N
MW336.74 g/mol
LogP1.54
Rot. Bonds5

About 2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide

2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide (PubChem CID 121058927) has the molecular formula C14H13ClN4O4 and a molecular weight of 336.74 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide
PubChem CID121058927
Molecular FormulaC14H13ClN4O4
Molecular Weight336.74 g/mol
Exact Mass336.06
IUPAC Name2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide
SMILESCc1ccc(=O)n(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C14H13ClN4O4/c1-9-2-5-13(20)18(17-9)7-6-16-14(21)11-8-10(19(22)23)3-4-12(11)15/h2-5,8H,6-7H2,1H3,(H,16,21)
InChIKeyGOZZBSJOFNVVTD-UHFFFAOYSA-N
XLogP1.54
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 51.54
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

N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide
CID 121059074
2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280413
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide
CID 121058935
2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide
CID 90541476
2-chloro-4-nitro-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzamide
CID 41240837
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
5-chloro-2-methoxy-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058895
2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 90516068
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 42391864

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide (CID 121058927) is 2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide is Cc1ccc(=O)n(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide?
The InChIKey is GOZZBSJOFNVVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O4/c1-9-2-5-13(20)18(17-9)7-6-16-14(21)11-8-10(19(22)23)3-4-12(11)15/h2-5,8H,6-7H2,1H3,(H,16,21).
What are the key properties of 2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide?
2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide has a molecular weight of 336.74 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 121058927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).