7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

C14H12IN5O3 — CID 3750592

IUPAC7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCNc1cc(Nc2ccccc2I)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H12IN5O3/c1-2-16-10-7-11(17-9-6-4-3-5-8(9)15)14(20(21)22)13-12(10)18-23-19-13/h3-7,16-17H,2H2,1H3
InChIKeyKUYQKTQLJDBKII-UHFFFAOYSA-N
MW425.19 g/mol
LogP3.91
Rot. Bonds5

About 7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 3750592) has the molecular formula C14H12IN5O3 and a molecular weight of 425.19 g/mol. Its IUPAC name is 7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID3750592
Molecular FormulaC14H12IN5O3
Molecular Weight425.19 g/mol
Exact Mass425.00
IUPAC Name7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCNc1cc(Nc2ccccc2I)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H12IN5O3/c1-2-16-10-7-11(17-9-6-4-3-5-8(9)15)14(20(21)22)13-12(10)18-23-19-13/h3-7,16-17H,2H2,1H3
InChIKeyKUYQKTQLJDBKII-UHFFFAOYSA-N
XLogP3.91
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 6615217
5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 4309402
2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3829219
2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol
CID 3701160
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3465839
2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3555705
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione
CID 3465832
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3757555
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836597

Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 3750592) is 7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CCNc1cc(Nc2ccccc2I)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is KUYQKTQLJDBKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN5O3/c1-2-16-10-7-11(17-9-6-4-3-5-8(9)15)14(20(21)22)13-12(10)18-23-19-13/h3-7,16-17H,2H2,1H3.
What are the key properties of 7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 425.19 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 3750592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).