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

C21H19N5O3 — CID 3757555

IUPAC5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCN(Cc1ccccc1)c1cc(NCc2ccccc2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C21H19N5O3/c1-25(14-16-10-6-3-7-11-16)18-12-17(22-13-15-8-4-2-5-9-15)21(26(27)28)20-19(18)23-29-24-20/h2-12,22H,13-14H2,1H3
InChIKeyZLVLYIMEMGHBFA-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.38
Rot. Bonds7

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

5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 3757555) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID3757555
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCN(Cc1ccccc1)c1cc(NCc2ccccc2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C21H19N5O3/c1-25(14-16-10-6-3-7-11-16)18-12-17(22-13-15-8-4-2-5-9-15)21(26(27)28)20-19(18)23-29-24-20/h2-12,22H,13-14H2,1H3
InChIKeyZLVLYIMEMGHBFA-UHFFFAOYSA-N
XLogP4.38
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3555705
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599
1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione
CID 3465832
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3612883
N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3696532
N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine
CID 22034114
N-benzyl-2,6-dibromo-3-nitropyridin-4-amine
CID 87304636
4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde
CID 118391484
2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3764818
2-N,4-N-dibenzyl-1-N,4-N-dimethylbenzene-1,2,4,5-tetramine
CID 23135705
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770

Frequently Asked Questions

What is the IUPAC name of 5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 3757555) is 5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CN(Cc1ccccc1)c1cc(NCc2ccccc2)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is ZLVLYIMEMGHBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-25(14-16-10-6-3-7-11-16)18-12-17(22-13-15-8-4-2-5-9-15)21(26(27)28)20-19(18)23-29-24-20/h2-12,22H,13-14H2,1H3.
What are the key properties of 5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 389.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 3757555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).