2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide

C14H14N4O4 — CID 30948429

IUPAC2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide
SMILESO=C(NCCCn1ncccc1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O4/c19-13-7-3-9-16-17(13)10-4-8-15-14(20)11-5-1-2-6-12(11)18(21)22/h1-3,5-7,9H,4,8,10H2,(H,15,20)
InChIKeyFOSDFQJACRLPJR-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.97
Rot. Bonds6

About 2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide

2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide (PubChem CID 30948429) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide
PubChem CID30948429
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide
SMILESO=C(NCCCn1ncccc1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O4/c19-13-7-3-9-16-17(13)10-4-8-15-14(20)11-5-1-2-6-12(11)18(21)22/h1-3,5-7,9H,4,8,10H2,(H,15,20)
InChIKeyFOSDFQJACRLPJR-UHFFFAOYSA-N
XLogP0.97
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyl-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide
CID 30948534
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide
CID 121058935
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
2,3-dimethoxy-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide
CID 30948423
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280423
N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide
CID 43596318
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
1-(2-chlorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948615
N-[3-(6-oxopyridazin-1-yl)propyl]-2-phenoxyacetamide
CID 30948474

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide?
The IUPAC name of 2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide (CID 30948429) is 2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide.
What is the SMILES notation for 2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide?
The canonical SMILES for 2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide is O=C(NCCCn1ncccc1=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide?
The InChIKey is FOSDFQJACRLPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c19-13-7-3-9-16-17(13)10-4-8-15-14(20)11-5-1-2-6-12(11)18(21)22/h1-3,5-7,9H,4,8,10H2,(H,15,20).
What are the key properties of 2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide?
2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide has a molecular weight of 302.29 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[3-(6-oxopyridazin-1-yl)propyl]benzamide is sourced from PubChem (CID 30948429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).