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

C17H19N5O6 — CID 3716085

IUPAC2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
SMILESCOc1ccc(OC)c(Nc2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)c1
InChIInChI=1S/C17H19N5O6/c1-21(6-7-23)13-9-12(15-16(20-28-19-15)17(13)22(24)25)18-11-8-10(26-2)4-5-14(11)27-3/h4-5,8-9,18,23H,6-7H2,1-3H3
InChIKeyIQSRIKQDGSKKAB-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.32
Rot. Bonds8

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

2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol (PubChem CID 3716085) has the molecular formula C17H19N5O6 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
PubChem CID3716085
Molecular FormulaC17H19N5O6
Molecular Weight389.37 g/mol
Exact Mass389.13
IUPAC Name2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
SMILESCOc1ccc(OC)c(Nc2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)c1
InChIInChI=1S/C17H19N5O6/c1-21(6-7-23)13-9-12(15-16(20-28-19-15)17(13)22(24)25)18-11-8-10(26-2)4-5-14(11)27-3/h4-5,8-9,18,23H,6-7H2,1-3H3
InChIKeyIQSRIKQDGSKKAB-UHFFFAOYSA-N
XLogP2.32
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile
CID 3809530
4-N-(2,5-dimethoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518537
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778
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
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3280820
4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one
CID 135678123
4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4872735
2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 4272021

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The IUPAC name of 2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol (CID 3716085) is 2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol is COc1ccc(OC)c(Nc2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)c1.
What is the InChIKey of 2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The InChIKey is IQSRIKQDGSKKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O6/c1-21(6-7-23)13-9-12(15-16(20-28-19-15)17(13)22(24)25)18-11-8-10(26-2)4-5-14(11)27-3/h4-5,8-9,18,23H,6-7H2,1-3H3.
What are the key properties of 2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol has a molecular weight of 389.37 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol is sourced from PubChem (CID 3716085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).