7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine

C7H5ClN4O3 — CID 3128197

IUPAC7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCNc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C7H5ClN4O3/c1-9-4-2-3(8)5-6(11-15-10-5)7(4)12(13)14/h2,9H,1H3
InChIKeyBPSVRTPLRKLEPP-UHFFFAOYSA-N
MW228.59 g/mol
LogP1.83
Rot. Bonds2

About 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine

7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 3128197) has the molecular formula C7H5ClN4O3 and a molecular weight of 228.59 g/mol. Its IUPAC name is 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID3128197
Molecular FormulaC7H5ClN4O3
Molecular Weight228.59 g/mol
Exact Mass228.01
IUPAC Name7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCNc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C7H5ClN4O3/c1-9-4-2-3(8)5-6(11-15-10-5)7(4)12(13)14/h2,9H,1H3
InChIKeyBPSVRTPLRKLEPP-UHFFFAOYSA-N
XLogP1.83
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.59
LogP ≤ 51.83
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'}

Analyze 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine 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

NBD-Cl
CID 25043
N-(3-Chloro-5-Fluorophenyl)-4-Nitro-2,1,3-Benzoxadiazol-5-Amine
CID 70697712
7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2735302
5-Chloro-4-nitro-2,1,3-benzoxadiazole
CID 533911
N-Methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 606532
7-chloro-N5,N5-dimethylbenzo[c][1,2,5]oxadiazole-4,5-diamine
CID 2038551
7-chloro-N~5~,N~5~-diethyl-2,1,3-benzoxadiazole-4,5-diamine
CID 1939012
HIF-2alpha-IN-3
CID 2836622
N-(3-chloro-4-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 46368536
N-(3-chlorophenyl)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine
CID 71575455
N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575555
N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575558

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 3128197) is 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine is CNc1cc(Cl)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is BPSVRTPLRKLEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O3/c1-9-4-2-3(8)5-6(11-15-10-5)7(4)12(13)14/h2,9H,1H3.
What are the key properties of 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 228.59 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 3128197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).