1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane

C16H19N5O2 — CID 133454249

IUPAC1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane
SMILESCc1ccc(N2CCCN(c3ccc([N+](=O)[O-])cc3)CC2)nn1
InChIInChI=1S/C16H19N5O2/c1-13-3-8-16(18-17-13)20-10-2-9-19(11-12-20)14-4-6-15(7-5-14)21(22)23/h3-8H,2,9-12H2,1H3
InChIKeyYETKOZOSXYRYKY-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.41
Rot. Bonds3

About 1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane

1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane (PubChem CID 133454249) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane
PubChem CID133454249
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane
SMILESCc1ccc(N2CCCN(c3ccc([N+](=O)[O-])cc3)CC2)nn1
InChIInChI=1S/C16H19N5O2/c1-13-3-8-16(18-17-13)20-10-2-9-19(11-12-20)14-4-6-15(7-5-14)21(22)23/h3-8H,2,9-12H2,1H3
InChIKeyYETKOZOSXYRYKY-UHFFFAOYSA-N
XLogP2.41
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
4-[6-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]pyridazin-3-yl]morpholine
CID 155981001
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine
CID 155759066
N-(2-methyl-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118614
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
3-methyl-6-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]pyridazine
CID 122282433
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 133282675
1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride
CID 69429847
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane?
The IUPAC name of 1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane (CID 133454249) is 1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane.
What is the SMILES notation for 1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane?
The canonical SMILES for 1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane is Cc1ccc(N2CCCN(c3ccc([N+](=O)[O-])cc3)CC2)nn1.
What is the InChIKey of 1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane?
The InChIKey is YETKOZOSXYRYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-13-3-8-16(18-17-13)20-10-2-9-19(11-12-20)14-4-6-15(7-5-14)21(22)23/h3-8H,2,9-12H2,1H3.
What are the key properties of 1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane?
1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane has a molecular weight of 313.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane is sourced from PubChem (CID 133454249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).