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

C7H6N4O3 — CID 606532

IUPACN-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C7H6N4O3/c1-8-4-2-3-5(11(12)13)7-6(4)9-14-10-7/h2-3,8H,1H3
InChIKeyUAPBYPSUWZVMRV-UHFFFAOYSA-N
MW194.15 g/mol
LogP1.17
Rot. Bonds2

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

N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 606532) has the molecular formula C7H6N4O3 and a molecular weight of 194.15 g/mol. Its IUPAC name is N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID606532
Molecular FormulaC7H6N4O3
Molecular Weight194.15 g/mol
Exact Mass194.04
IUPAC NameN-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C7H6N4O3/c1-8-4-2-3-5(11(12)13)7-6(4)9-14-10-7/h2-3,8H,1H3
InChIKeyUAPBYPSUWZVMRV-UHFFFAOYSA-N
XLogP1.17
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 606532) is N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine is CNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is UAPBYPSUWZVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3/c1-8-4-2-3-5(11(12)13)7-6(4)9-14-10-7/h2-3,8H,1H3.
What are the key properties of N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 194.15 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 606532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).