butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate

C17H16N4O5 — CID 3744088

IUPACbutyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C17H16N4O5/c1-2-3-10-25-17(22)11-4-6-12(7-5-11)18-13-8-9-14(21(23)24)16-15(13)19-26-20-16/h4-9,18H,2-3,10H2,1H3
InChIKeyXVTMIIXROFCRSH-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.83
Rot. Bonds7

About butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate

butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate (PubChem CID 3744088) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
PubChem CID3744088
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Namebutyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C17H16N4O5/c1-2-3-10-25-17(22)11-4-6-12(7-5-11)18-13-8-9-14(21(23)24)16-15(13)19-26-20-16/h4-9,18H,2-3,10H2,1H3
InChIKeyXVTMIIXROFCRSH-UHFFFAOYSA-N
XLogP3.83
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128214
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde
CID 90896022
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 4170370
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836637
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2904022
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
butyl 3-formyl-4-nitrobenzoate
CID 91501661

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
The IUPAC name of butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate (CID 3744088) is butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate.
What is the SMILES notation for butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
The canonical SMILES for butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate is CCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
The InChIKey is XVTMIIXROFCRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-2-3-10-25-17(22)11-4-6-12(7-5-11)18-13-8-9-14(21(23)24)16-15(13)19-26-20-16/h4-9,18H,2-3,10H2,1H3.
What are the key properties of butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate has a molecular weight of 356.34 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate is sourced from PubChem (CID 3744088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).