N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine

C10H12N4O2S — CID 3476606

IUPACN-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine
SMILESCCCCNc1ccc2nsnc2c1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O2S/c1-2-3-6-11-8-5-4-7-9(13-17-12-7)10(8)14(15)16/h4-5,11H,2-3,6H2,1H3
InChIKeyPKRYOPQZDOKIKS-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.81
Rot. Bonds5

About N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine

N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine (PubChem CID 3476606) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine.

Molecular Properties

Compound NameN-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine
PubChem CID3476606
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC NameN-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine
SMILESCCCCNc1ccc2nsnc2c1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O2S/c1-2-3-6-11-8-5-4-7-9(13-17-12-7)10(8)14(15)16/h4-5,11H,2-3,6H2,1H3
InChIKeyPKRYOPQZDOKIKS-UHFFFAOYSA-N
XLogP2.81
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine?
The IUPAC name of N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine (CID 3476606) is N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine.
What is the SMILES notation for N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine?
The canonical SMILES for N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine is CCCCNc1ccc2nsnc2c1[N+](=O)[O-].
What is the InChIKey of N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine?
The InChIKey is PKRYOPQZDOKIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-2-3-6-11-8-5-4-7-9(13-17-12-7)10(8)14(15)16/h4-5,11H,2-3,6H2,1H3.
What are the key properties of N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine?
N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine has a molecular weight of 252.30 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-nitro-2,1,3-benzothiadiazol-5-amine is sourced from PubChem (CID 3476606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).