7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine

C17H15N7O3 — CID 3710499

IUPAC7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCN(C)c1cc(N2CCn3c2nc2ccccc23)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C17H15N7O3/c1-21(2)13-9-12(14-15(20-27-19-14)16(13)24(25)26)23-8-7-22-11-6-4-3-5-10(11)18-17(22)23/h3-6,9H,7-8H2,1-2H3
InChIKeyVMLHWRLXKTXKSN-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.70
Rot. Bonds3

About 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine

7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 3710499) has the molecular formula C17H15N7O3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID3710499
Molecular FormulaC17H15N7O3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCN(C)c1cc(N2CCn3c2nc2ccccc23)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C17H15N7O3/c1-21(2)13-9-12(14-15(20-27-19-14)16(13)24(25)26)23-8-7-22-11-6-4-3-5-10(11)18-17(22)23/h3-6,9H,7-8H2,1-2H3
InChIKeyVMLHWRLXKTXKSN-UHFFFAOYSA-N
XLogP2.70
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 3710499) is 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine is CN(C)c1cc(N2CCn3c2nc2ccccc23)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is VMLHWRLXKTXKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O3/c1-21(2)13-9-12(14-15(20-27-19-14)16(13)24(25)26)23-8-7-22-11-6-4-3-5-10(11)18-17(22)23/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 365.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 3710499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).