7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

C10H13N5O3 — CID 6617215

IUPAC7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCN(CC)c1cc(N)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H13N5O3/c1-3-14(4-2)7-5-6(11)10(15(16)17)9-8(7)12-18-13-9/h5H,3-4,11H2,1-2H3
InChIKeySRQQFLGQTVNYFB-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.56
Rot. Bonds4

About 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 6617215) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID6617215
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCN(CC)c1cc(N)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H13N5O3/c1-3-14(4-2)7-5-6(11)10(15(16)17)9-8(7)12-18-13-9/h5H,3-4,11H2,1-2H3
InChIKeySRQQFLGQTVNYFB-UHFFFAOYSA-N
XLogP1.56
TPSA111.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599
5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole
CID 143124181
N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 174055453
3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile
CID 3809530
N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3696532
7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3758031
2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3757555
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 59827347
2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 4315543

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 6617215) is 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CCN(CC)c1cc(N)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is SRQQFLGQTVNYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-3-14(4-2)7-5-6(11)10(15(16)17)9-8(7)12-18-13-9/h5H,3-4,11H2,1-2H3.
What are the key properties of 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 251.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 6617215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).