N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine

C17H16N6O6 — CID 3782877

IUPACN-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
SMILESCOc1ccc(Nc2cc(N3CCCC3)c([N+](=O)[O-])c3nonc23)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O6/c1-28-10-4-5-11(13(8-10)22(24)25)18-12-9-14(21-6-2-3-7-21)17(23(26)27)16-15(12)19-29-20-16/h4-5,8-9,18H,2-3,6-7H2,1H3
InChIKeyOMKDEXSFVLOZAK-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.39
Rot. Bonds6

About N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine

N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine (PubChem CID 3782877) has the molecular formula C17H16N6O6 and a molecular weight of 400.35 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
PubChem CID3782877
Molecular FormulaC17H16N6O6
Molecular Weight400.35 g/mol
Exact Mass400.11
IUPAC NameN-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
SMILESCOc1ccc(Nc2cc(N3CCCC3)c([N+](=O)[O-])c3nonc23)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O6/c1-28-10-4-5-11(13(8-10)22(24)25)18-12-9-14(21-6-2-3-7-21)17(23(26)27)16-15(12)19-29-20-16/h4-5,8-9,18H,2-3,6-7H2,1H3
InChIKeyOMKDEXSFVLOZAK-UHFFFAOYSA-N
XLogP3.39
TPSA149.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
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

N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 4312895
N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3280820
2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3528975
N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3826521
5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836597
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2937325
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
CID 3716085

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine (CID 3782877) is N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine is COc1ccc(Nc2cc(N3CCCC3)c([N+](=O)[O-])c3nonc23)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The InChIKey is OMKDEXSFVLOZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O6/c1-28-10-4-5-11(13(8-10)22(24)25)18-12-9-14(21-6-2-3-7-21)17(23(26)27)16-15(12)19-29-20-16/h4-5,8-9,18H,2-3,6-7H2,1H3.
What are the key properties of N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine has a molecular weight of 400.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3782877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).