4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide

C18H12N6O4 — CID 122417896

IUPAC4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide
SMILESNC(=O)c1ccc(N(c2ccccn2)c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C18H12N6O4/c19-18(25)11-4-6-12(7-5-11)23(15-3-1-2-10-20-15)13-8-9-14(24(26)27)17-16(13)21-28-22-17/h1-10H,(H2,19,25)
InChIKeyQNEPGHCMTBBMGN-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.09
Rot. Bonds5

About 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide

4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide (PubChem CID 122417896) has the molecular formula C18H12N6O4 and a molecular weight of 376.33 g/mol. Its IUPAC name is 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide.

Molecular Properties

Compound Name4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide
PubChem CID122417896
Molecular FormulaC18H12N6O4
Molecular Weight376.33 g/mol
Exact Mass376.09
IUPAC Name4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide
SMILESNC(=O)c1ccc(N(c2ccccn2)c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C18H12N6O4/c19-18(25)11-4-6-12(7-5-11)23(15-3-1-2-10-20-15)13-8-9-14(24(26)27)17-16(13)21-28-22-17/h1-10H,(H2,19,25)
InChIKeyQNEPGHCMTBBMGN-UHFFFAOYSA-N
XLogP3.09
TPSA141.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.09
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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Related Compounds

4-(N-pyridin-2-ylanilino)benzamide
CID 123830429
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide
CID 4590979
4-(N-pyrazin-2-ylanilino)benzamide
CID 142741849
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 174055453
2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 102274653
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
CID 62348820
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128188

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide?
The IUPAC name of 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide (CID 122417896) is 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide.
What is the SMILES notation for 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide?
The canonical SMILES for 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide is NC(=O)c1ccc(N(c2ccccn2)c2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide?
The InChIKey is QNEPGHCMTBBMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O4/c19-18(25)11-4-6-12(7-5-11)23(15-3-1-2-10-20-15)13-8-9-14(24(26)27)17-16(13)21-28-22-17/h1-10H,(H2,19,25).
What are the key properties of 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide?
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide has a molecular weight of 376.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-pyridin-2-ylamino]benzamide is sourced from PubChem (CID 122417896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).