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

C6H3ClN4O3 — CID 2735302

IUPAC7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESNc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C6H3ClN4O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H,8H2
InChIKeyMZWTWPQGWLSURI-UHFFFAOYSA-N
MW214.57 g/mol
LogP1.37
Rot. Bonds1

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

7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2735302) has the molecular formula C6H3ClN4O3 and a molecular weight of 214.57 g/mol. Its IUPAC name is 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2735302
Molecular FormulaC6H3ClN4O3
Molecular Weight214.57 g/mol
Exact Mass213.99
IUPAC Name7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESNc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C6H3ClN4O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H,8H2
InChIKeyMZWTWPQGWLSURI-UHFFFAOYSA-N
XLogP1.37
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.57
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

NBD-Cl
CID 25043
4-Amino-7-nitrobenzofurazan
CID 601894
7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3128197
4-Nitro-2,1,3-benzoxadiazol-5-amine
CID 555700
5-Chlorobenzofurazan 1-oxide
CID 140222
5-Chlorobenzofurazan 3-oxide
CID 289474
5-Chloro-4-nitro-2,1,3-benzoxadiazole
CID 533911
5,7-Dichloro-4-nitro-2,1,3-benzoxadiazole
CID 578881
5-Chlorobenzofurazan
CID 592985
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
7-Nitro-2,1,3-benzoxadiazole-4,6-diamine
CID 4365824

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2735302) is 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine is Nc1cc(Cl)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is MZWTWPQGWLSURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN4O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H,8H2.
What are the key properties of 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine?
7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 214.57 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2735302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).