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

C19H18N6O3 — CID 3528975

IUPAC2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(N2CCCCCC2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C19H18N6O3/c20-12-13-7-3-4-8-14(13)21-15-11-16(24-9-5-1-2-6-10-24)19(25(26)27)18-17(15)22-28-23-18/h3-4,7-8,11,21H,1-2,5-6,9-10H2
InChIKeyXPAWAMBNRICUPG-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.13
Rot. Bonds4

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

2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile (PubChem CID 3528975) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
PubChem CID3528975
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(N2CCCCCC2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C19H18N6O3/c20-12-13-7-3-4-8-14(13)21-15-11-16(24-9-5-1-2-6-10-24)19(25(26)27)18-17(15)22-28-23-18/h3-4,7-8,11,21H,1-2,5-6,9-10H2
InChIKeyXPAWAMBNRICUPG-UHFFFAOYSA-N
XLogP4.13
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile (CID 3528975) is 2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cc(N2CCCCCC2)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile?
The InChIKey is XPAWAMBNRICUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c20-12-13-7-3-4-8-14(13)21-15-11-16(24-9-5-1-2-6-10-24)19(25(26)27)18-17(15)22-28-23-18/h3-4,7-8,11,21H,1-2,5-6,9-10H2.
What are the key properties of 2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile?
2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile has a molecular weight of 378.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile is sourced from PubChem (CID 3528975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).