2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid

C12H14N4O5 — CID 20977617

IUPAC2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid
SMILESCCCCC(Nc1ccc2nnoc2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14N4O5/c1-2-3-4-9(12(17)18)13-7-5-6-8-11(21-15-14-8)10(7)16(19)20/h5-6,9,13H,2-4H2,1H3,(H,17,18)
InChIKeyGXSCFCLVYWELEE-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.19
Rot. Bonds7

About 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid

2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid (PubChem CID 20977617) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid
PubChem CID20977617
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid
SMILESCCCCC(Nc1ccc2nnoc2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14N4O5/c1-2-3-4-9(12(17)18)13-7-5-6-8-11(21-15-14-8)10(7)16(19)20/h5-6,9,13H,2-4H2,1H3,(H,17,18)
InChIKeyGXSCFCLVYWELEE-UHFFFAOYSA-N
XLogP2.19
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid
CID 122063020
2-(2,4-dimethylanilino)hexanoic acid
CID 103230729
(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid
CID 122062755
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843
2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 122060444
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
2-(2,6-dichloro-4-nitroanilino)hexanoic acid
CID 106891093
2-(2-methylsulfanylanilino)hexanoic acid
CID 107645239
(2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
CID 122062775
2-(2-chloro-5-methylanilino)hexanoic acid
CID 107636534
2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 79173918
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid
CID 122060414

Frequently Asked Questions

What is the IUPAC name of 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid?
The IUPAC name of 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid (CID 20977617) is 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid is CCCCC(Nc1ccc2nnoc2c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid?
The InChIKey is GXSCFCLVYWELEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-2-3-4-9(12(17)18)13-7-5-6-8-11(21-15-14-8)10(7)16(19)20/h5-6,9,13H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid?
2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid has a molecular weight of 294.27 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-nitro-1,2,3-benzoxadiazol-6-yl)amino]hexanoic acid is sourced from PubChem (CID 20977617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).