2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide

C16H16N4O4 — CID 122280423

IUPAC2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
SMILESO=C(NCCn1nc2c(cc1=O)CCC2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4/c21-15-10-11-4-3-6-13(11)18-19(15)9-8-17-16(22)12-5-1-2-7-14(12)20(23)24/h1-2,5,7,10H,3-4,6,8-9H2,(H,17,22)
InChIKeyCSXRAVKSRCZLCF-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.07
Rot. Bonds5

About 2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide

2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide (PubChem CID 122280423) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
PubChem CID122280423
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
SMILESO=C(NCCn1nc2c(cc1=O)CCC2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4/c21-15-10-11-4-3-6-13(11)18-19(15)9-8-17-16(22)12-5-1-2-7-14(12)20(23)24/h1-2,5,7,10H,3-4,6,8-9H2,(H,17,22)
InChIKeyCSXRAVKSRCZLCF-UHFFFAOYSA-N
XLogP1.07
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.07
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-chloro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122160633
3-methyl-4-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280625
2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280413
3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277359
2-(4-methylbenzoyl)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280397
2-(4-nitrophenyl)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]acetamide
CID 122280460
N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]benzamide
CID 46961824
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide
CID 121058935
2,4-difluoro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280389
3-chloro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280591
N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 122277458
5-bromo-2-methyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277460

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide?
The IUPAC name of 2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide (CID 122280423) is 2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide.
What is the SMILES notation for 2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide?
The canonical SMILES for 2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide is O=C(NCCn1nc2c(cc1=O)CCC2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide?
The InChIKey is CSXRAVKSRCZLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-15-10-11-4-3-6-13(11)18-19(15)9-8-17-16(22)12-5-1-2-7-14(12)20(23)24/h1-2,5,7,10H,3-4,6,8-9H2,(H,17,22).
What are the key properties of 2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide?
2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide has a molecular weight of 328.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide is sourced from PubChem (CID 122280423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).