4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine

C10H10N4O3S — CID 2821568

IUPAC4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine
SMILESO=[N+]([O-])c1c(N2CCOCC2)ccc2nsnc12
InChIInChI=1S/C10H10N4O3S/c15-14(16)10-8(13-3-5-17-6-4-13)2-1-7-9(10)12-18-11-7/h1-2H,3-6H2
InChIKeyKVUJCHGHZAVOQY-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.44
Rot. Bonds2

About 4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine

4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine (PubChem CID 2821568) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine.

Molecular Properties

Compound Name4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine
PubChem CID2821568
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine
SMILESO=[N+]([O-])c1c(N2CCOCC2)ccc2nsnc12
InChIInChI=1S/C10H10N4O3S/c15-14(16)10-8(13-3-5-17-6-4-13)2-1-7-9(10)12-18-11-7/h1-2H,3-6H2
InChIKeyKVUJCHGHZAVOQY-UHFFFAOYSA-N
XLogP1.44
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.44
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine?
The IUPAC name of 4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine (CID 2821568) is 4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine.
What is the SMILES notation for 4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine?
The canonical SMILES for 4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine is O=[N+]([O-])c1c(N2CCOCC2)ccc2nsnc12.
What is the InChIKey of 4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine?
The InChIKey is KVUJCHGHZAVOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c15-14(16)10-8(13-3-5-17-6-4-13)2-1-7-9(10)12-18-11-7/h1-2H,3-6H2.
What are the key properties of 4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine?
4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine has a molecular weight of 266.28 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitro-2,1,3-benzothiadiazol-5-yl)morpholine is sourced from PubChem (CID 2821568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).