N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide

C14H13N5O6 — CID 121059074

IUPACN-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide
SMILESCc1ccc(=O)n(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H13N5O6/c1-9-2-3-13(20)17(16-9)5-4-15-14(21)10-6-11(18(22)23)8-12(7-10)19(24)25/h2-3,6-8H,4-5H2,1H3,(H,15,21)
InChIKeyBJHXXOFSIJRMOR-UHFFFAOYSA-N
MW347.29 g/mol
LogP0.80
Rot. Bonds6

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

N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide (PubChem CID 121059074) has the molecular formula C14H13N5O6 and a molecular weight of 347.29 g/mol. Its IUPAC name is N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide
PubChem CID121059074
Molecular FormulaC14H13N5O6
Molecular Weight347.29 g/mol
Exact Mass347.09
IUPAC NameN-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide
SMILESCc1ccc(=O)n(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H13N5O6/c1-9-2-3-13(20)17(16-9)5-4-15-14(21)10-6-11(18(22)23)8-12(7-10)19(24)25/h2-3,6-8H,4-5H2,1H3,(H,15,21)
InChIKeyBJHXXOFSIJRMOR-UHFFFAOYSA-N
XLogP0.80
TPSA150.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide
CID 121058927
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide
CID 121058935
3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058993
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19293636
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
2-iodo-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058925
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]furan-2-carboxamide
CID 121059019
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
CID 19292730
2-(4-methylbenzoyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058915
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide
CID 121120469
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 121059030

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide (CID 121059074) is N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide is Cc1ccc(=O)n(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide?
The InChIKey is BJHXXOFSIJRMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O6/c1-9-2-3-13(20)17(16-9)5-4-15-14(21)10-6-11(18(22)23)8-12(7-10)19(24)25/h2-3,6-8H,4-5H2,1H3,(H,15,21).
What are the key properties of N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide?
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide has a molecular weight of 347.29 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 121059074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).