N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C14H19N7O6 — CID 56654214

IUPACN-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILES[N-]=[N+]=NCCOCCOCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H19N7O6/c15-20-17-4-6-25-8-10-26-9-7-24-5-3-16-11-1-2-12(21(22)23)14-13(11)18-27-19-14/h1-2,16H,3-10H2
InChIKeyZTJNWVOHDVHTNZ-UHFFFAOYSA-N
MW381.35 g/mol
LogP1.90
Rot. Bonds14

About N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 56654214) has the molecular formula C14H19N7O6 and a molecular weight of 381.35 g/mol. Its IUPAC name is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID56654214
Molecular FormulaC14H19N7O6
Molecular Weight381.35 g/mol
Exact Mass381.14
IUPAC NameN-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILES[N-]=[N+]=NCCOCCOCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H19N7O6/c15-20-17-4-6-25-8-10-26-9-7-24-5-3-16-11-1-2-12(21(22)23)14-13(11)18-27-19-14/h1-2,16H,3-10H2
InChIKeyZTJNWVOHDVHTNZ-UHFFFAOYSA-N
XLogP1.90
TPSA170.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 104705424
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826
(2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol
CID 11327699
4-[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]-3,3-bis[[6-[2-[2-[[5-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]-4-oxopentanoyl]amino]ethoxy]ethoxy]-5-oxohexoxy]methyl]butanamide
CID 149141101

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 56654214) is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is [N-]=[N+]=NCCOCCOCCOCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is ZTJNWVOHDVHTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O6/c15-20-17-4-6-25-8-10-26-9-7-24-5-3-16-11-1-2-12(21(22)23)14-13(11)18-27-19-14/h1-2,16H,3-10H2.
What are the key properties of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 381.35 g/mol, XLogP of 1.90, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 56654214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).