benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone

C17H14N6O6 — CID 5259233

IUPACbenzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1)n1nnc2ccccc21
InChIInChI=1S/C17H14N6O6/c24-17(21-13-4-2-1-3-12(13)18-19-21)11-9-14(22(25)26)16(15(10-11)23(27)28)20-5-7-29-8-6-20/h1-4,9-10H,5-8H2
InChIKeyUOLRNPCDPYHUIG-UHFFFAOYSA-N
MW398.34 g/mol
LogP1.77
Rot. Bonds4

About benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone

benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone (PubChem CID 5259233) has the molecular formula C17H14N6O6 and a molecular weight of 398.34 g/mol. Its IUPAC name is benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone
PubChem CID5259233
Molecular FormulaC17H14N6O6
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Namebenzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1)n1nnc2ccccc21
InChIInChI=1S/C17H14N6O6/c24-17(21-13-4-2-1-3-12(13)18-19-21)11-9-14(22(25)26)16(15(10-11)23(27)28)20-5-7-29-8-6-20/h1-4,9-10H,5-8H2
InChIKeyUOLRNPCDPYHUIG-UHFFFAOYSA-N
XLogP1.77
TPSA146.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 3945708
benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone
CID 5209634
2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid
CID 4014601
4-morpholin-4-yl-3,5-dinitrobenzohydrazide
CID 132593751
benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 5132815
benzotriazol-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 1287646
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide
CID 25042551
2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
CID 132593438
N-benzhydrylidene-4-morpholin-4-yl-3-nitrobenzamide
CID 4277714
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone (CID 5259233) is benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone?
The InChIKey is UOLRNPCDPYHUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O6/c24-17(21-13-4-2-1-3-12(13)18-19-21)11-9-14(22(25)26)16(15(10-11)23(27)28)20-5-7-29-8-6-20/h1-4,9-10H,5-8H2.
What are the key properties of benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone?
benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone has a molecular weight of 398.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone is sourced from PubChem (CID 5259233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).