4-isocyanato-5-nitro-2,1,3-benzoxadiazole

C7H2N4O4 — CID 169355483

IUPAC4-isocyanato-5-nitro-2,1,3-benzoxadiazole
SMILESO=C=Nc1c([N+](=O)[O-])ccc2nonc12
InChIInChI=1S/C7H2N4O4/c12-3-8-7-5(11(13)14)2-1-4-6(7)10-15-9-4/h1-2H
InChIKeyPGHNEFJLDIIKHB-UHFFFAOYSA-N
MW206.12 g/mol
LogP1.10
Rot. Bonds2

About 4-isocyanato-5-nitro-2,1,3-benzoxadiazole

4-isocyanato-5-nitro-2,1,3-benzoxadiazole (PubChem CID 169355483) has the molecular formula C7H2N4O4 and a molecular weight of 206.12 g/mol. Its IUPAC name is 4-isocyanato-5-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-isocyanato-5-nitro-2,1,3-benzoxadiazole
PubChem CID169355483
Molecular FormulaC7H2N4O4
Molecular Weight206.12 g/mol
Exact Mass206.01
IUPAC Name4-isocyanato-5-nitro-2,1,3-benzoxadiazole
SMILESO=C=Nc1c([N+](=O)[O-])ccc2nonc12
InChIInChI=1S/C7H2N4O4/c12-3-8-7-5(11(13)14)2-1-4-6(7)10-15-9-4/h1-2H
InChIKeyPGHNEFJLDIIKHB-UHFFFAOYSA-N
XLogP1.10
TPSA111.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
1-chloro-3-isocyanato-2-methyl-4-nitrobenzene
CID 171030197
1-bromo-2-isocyanato-3-nitrobenzene
CID 115044885
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15998893
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium
CID 2911865
dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate
CID 168567266
2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
CID 169353904

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-5-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 4-isocyanato-5-nitro-2,1,3-benzoxadiazole (CID 169355483) is 4-isocyanato-5-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-isocyanato-5-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-isocyanato-5-nitro-2,1,3-benzoxadiazole is O=C=Nc1c([N+](=O)[O-])ccc2nonc12.
What is the InChIKey of 4-isocyanato-5-nitro-2,1,3-benzoxadiazole?
The InChIKey is PGHNEFJLDIIKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2N4O4/c12-3-8-7-5(11(13)14)2-1-4-6(7)10-15-9-4/h1-2H.
What are the key properties of 4-isocyanato-5-nitro-2,1,3-benzoxadiazole?
4-isocyanato-5-nitro-2,1,3-benzoxadiazole has a molecular weight of 206.12 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-5-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 169355483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).