benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone

C17H15N5O4 — CID 3945708

IUPACbenzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)n1nnc2ccccc21
InChIInChI=1S/C17H15N5O4/c23-17(21-16-4-2-1-3-14(16)18-19-21)13-11-12(22(24)25)5-6-15(13)20-7-9-26-10-8-20/h1-6,11H,7-10H2
InChIKeyMFIVEDZZEHRKHS-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.86
Rot. Bonds3

About benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone

benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 3945708) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID3945708
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Namebenzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)n1nnc2ccccc21
InChIInChI=1S/C17H15N5O4/c23-17(21-16-4-2-1-3-14(16)18-19-21)13-11-12(22(24)25)5-6-15(13)20-7-9-26-10-8-20/h1-6,11H,7-10H2
InChIKeyMFIVEDZZEHRKHS-UHFFFAOYSA-N
XLogP1.86
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone
CID 5259233
1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile
CID 91689634
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 26071920
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 40716543
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
2-morpholin-4-yl-4-nitrobenzamide
CID 118024291

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 3945708) is benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is MFIVEDZZEHRKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c23-17(21-16-4-2-1-3-14(16)18-19-21)13-11-12(22(24)25)5-6-15(13)20-7-9-26-10-8-20/h1-6,11H,7-10H2.
What are the key properties of benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone?
benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 353.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 3945708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).