2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

C15H15N5O4 — CID 3555705

IUPAC2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1c(NCCO)cc(NCc2ccccc2)c2nonc12
InChIInChI=1S/C15H15N5O4/c21-7-6-16-12-8-11(17-9-10-4-2-1-3-5-10)13-14(19-24-18-13)15(12)20(22)23/h1-5,8,16-17,21H,6-7,9H2
InChIKeyNIRVWQZRPKIHGZ-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.15
Rot. Bonds7

About 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (PubChem CID 3555705) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
PubChem CID3555705
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1c(NCCO)cc(NCc2ccccc2)c2nonc12
InChIInChI=1S/C15H15N5O4/c21-7-6-16-12-8-11(17-9-10-4-2-1-3-5-10)13-14(19-24-18-13)15(12)20(22)23/h1-5,8,16-17,21H,6-7,9H2
InChIKeyNIRVWQZRPKIHGZ-UHFFFAOYSA-N
XLogP2.15
TPSA126.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol 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

2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3829219
2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3465839
1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione
CID 3465832
3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 6617290
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3757555
2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3517782
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 5211042
2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3764818
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3797584
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3612883

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The IUPAC name of 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (CID 3555705) is 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The canonical SMILES for 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is O=[N+]([O-])c1c(NCCO)cc(NCc2ccccc2)c2nonc12.
What is the InChIKey of 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The InChIKey is NIRVWQZRPKIHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c21-7-6-16-12-8-11(17-9-10-4-2-1-3-5-10)13-14(19-24-18-13)15(12)20(22)23/h1-5,8,16-17,21H,6-7,9H2.
What are the key properties of 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol has a molecular weight of 329.32 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is sourced from PubChem (CID 3555705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).