methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid

C8H7N3O5 — CID 159002518

IUPACmethane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
SMILESC.O=C(O)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C7H3N3O5.CH4/c11-7(12)3-1-2-4(10(13)14)6-5(3)8-15-9-6;/h1-2H,(H,11,12);1H4
InChIKeyJRMXMNFJMUJFLS-UHFFFAOYSA-N
MW225.16 g/mol
LogP1.47
Rot. Bonds2

About methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid

methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid (PubChem CID 159002518) has the molecular formula C8H7N3O5 and a molecular weight of 225.16 g/mol. Its IUPAC name is methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid.

Molecular Properties

Compound Namemethane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
PubChem CID159002518
Molecular FormulaC8H7N3O5
Molecular Weight225.16 g/mol
Exact Mass225.04
IUPAC Namemethane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
SMILESC.O=C(O)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C7H3N3O5.CH4/c11-7(12)3-1-2-4(10(13)14)6-5(3)8-15-9-6;/h1-2H,(H,11,12);1H4
InChIKeyJRMXMNFJMUJFLS-UHFFFAOYSA-N
XLogP1.47
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
CID 2836605
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
CID 23370852
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
5-nitroquinoline-8-carboxylic acid
CID 15405331
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol
CID 106673485
2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one
CID 159823876
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306

Frequently Asked Questions

What is the IUPAC name of methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid?
The IUPAC name of methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid (CID 159002518) is methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid.
What is the SMILES notation for methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid?
The canonical SMILES for methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid is C.O=C(O)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid?
The InChIKey is JRMXMNFJMUJFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O5.CH4/c11-7(12)3-1-2-4(10(13)14)6-5(3)8-15-9-6;/h1-2H,(H,11,12);1H4.
What are the key properties of methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid?
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid has a molecular weight of 225.16 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid is sourced from PubChem (CID 159002518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).