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

C16H15ClN4O4 — CID 122280413

IUPAC2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
SMILESO=C(NCCn1nc2c(cc1=O)CCC2)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H15ClN4O4/c17-13-5-4-11(21(24)25)9-12(13)16(23)18-6-7-20-15(22)8-10-2-1-3-14(10)19-20/h4-5,8-9H,1-3,6-7H2,(H,18,23)
InChIKeyGPSAHALTJSENPC-UHFFFAOYSA-N
MW362.77 g/mol
LogP1.72
Rot. Bonds5

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

2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide (PubChem CID 122280413) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
PubChem CID122280413
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Name2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
SMILESO=C(NCCn1nc2c(cc1=O)CCC2)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H15ClN4O4/c17-13-5-4-11(21(24)25)9-12(13)16(23)18-6-7-20-15(22)8-10-2-1-3-14(10)19-20/h4-5,8-9H,1-3,6-7H2,(H,18,23)
InChIKeyGPSAHALTJSENPC-UHFFFAOYSA-N
XLogP1.72
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 51.72
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-(4-nitrophenyl)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]acetamide
CID 122280460
2-chloro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122160633
2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280423
2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide
CID 121058927
3-methyl-4-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280625
(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide
CID 122277337
3-chloro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280591
3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277359
2,4-difluoro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280389
2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide
CID 90541476
4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277638
N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]benzamide
CID 46961824

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide (CID 122280413) is 2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide is O=C(NCCn1nc2c(cc1=O)CCC2)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide?
The InChIKey is GPSAHALTJSENPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c17-13-5-4-11(21(24)25)9-12(13)16(23)18-6-7-20-15(22)8-10-2-1-3-14(10)19-20/h4-5,8-9H,1-3,6-7H2,(H,18,23).
What are the key properties of 2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide?
2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide has a molecular weight of 362.77 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide is sourced from PubChem (CID 122280413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).