N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide

C16H15ClN4O4 — CID 122280229

IUPACN-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)n1nc2c(cc1=O)CCC2
InChIInChI=1S/C16H15ClN4O4/c1-9(20-15(22)7-10-3-2-4-13(10)19-20)16(23)18-14-6-5-11(21(24)25)8-12(14)17/h5-9H,2-4H2,1H3,(H,18,23)
InChIKeyBELWQPVVMJVUSC-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.49
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide

N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide (PubChem CID 122280229) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
PubChem CID122280229
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)n1nc2c(cc1=O)CCC2
InChIInChI=1S/C16H15ClN4O4/c1-9(20-15(22)7-10-3-2-4-13(10)19-20)16(23)18-14-6-5-11(21(24)25)8-12(14)17/h5-9H,2-4H2,1H3,(H,18,23)
InChIKeyBELWQPVVMJVUSC-UHFFFAOYSA-N
XLogP2.49
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.49
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-(2,4-difluorophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122279913
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
N-(4-methyl-1,3-thiazol-2-yl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122279941
N-(6-methyl-2-pyridinyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122279940
N-(2-oxobenzimidazol-5-yl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122280323
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-(4-hydroxypiperidin-1-yl)propanamide
CID 46801980
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122280060
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
N-(4-ethoxyphenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122279954
N-(2-methoxyethyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122279868
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122279942

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide (CID 122280229) is N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide is CC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)n1nc2c(cc1=O)CCC2.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide?
The InChIKey is BELWQPVVMJVUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c1-9(20-15(22)7-10-3-2-4-13(10)19-20)16(23)18-14-6-5-11(21(24)25)8-12(14)17/h5-9H,2-4H2,1H3,(H,18,23).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide?
N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide has a molecular weight of 362.77 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide is sourced from PubChem (CID 122280229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).