methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate

C19H21N5O6 — CID 51132446

IUPACmethyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)CC1
InChIInChI=1S/C19H21N5O6/c1-13-12-16(25)17(20-23(13)14-6-3-4-7-15(14)24(28)29)18(26)21-8-5-9-22(11-10-21)19(27)30-2/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyFXYXUYMMJIAHMR-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.36
Rot. Bonds3

About methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate

methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 51132446) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate
PubChem CID51132446
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Namemethyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)CC1
InChIInChI=1S/C19H21N5O6/c1-13-12-16(25)17(20-23(13)14-6-3-4-7-15(14)24(28)29)18(26)21-8-5-9-22(11-10-21)19(27)30-2/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyFXYXUYMMJIAHMR-UHFFFAOYSA-N
XLogP1.36
TPSA127.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.36
H-Bond Donors ≤ 50
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

6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride
CID 119543312
6-methyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55776609
6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60605761
3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-6-methyl-1-(2-nitrophenyl)pyridazin-4-one
CID 55370896
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one
CID 119434975
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
N-(4-aminocyclohexyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 119475112
N-cyclohexyl-N-ethyl-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 30399981
N-(2,3-difluorophenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60596494
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide
CID 25493933
N-[3-(cyclopropylmethoxy)propyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51239867
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51613671

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate (CID 51132446) is methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)CC1.
What is the InChIKey of methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FXYXUYMMJIAHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6/c1-13-12-16(25)17(20-23(13)14-6-3-4-7-15(14)24(28)29)18(26)21-8-5-9-22(11-10-21)19(27)30-2/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate?
methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 51132446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).