N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine

C14H12N4O3 — CID 4526993

IUPACN-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
SMILESCc1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)cc1C
InChIInChI=1S/C14H12N4O3/c1-8-3-4-10(7-9(8)2)15-14-12(18(19)20)6-5-11-13(14)17-21-16-11/h3-7,15H,1-2H3
InChIKeyXANGKLCNIPLEDK-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.49
Rot. Bonds3

About N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine

N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine (PubChem CID 4526993) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
PubChem CID4526993
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC NameN-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
SMILESCc1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)cc1C
InChIInChI=1S/C14H12N4O3/c1-8-3-4-10(7-9(8)2)15-14-12(18(19)20)6-5-11-13(14)17-21-16-11/h3-7,15H,1-2H3
InChIKeyXANGKLCNIPLEDK-UHFFFAOYSA-N
XLogP3.49
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.49
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-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine (CID 4526993) is N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine is Cc1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
The InChIKey is XANGKLCNIPLEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-8-3-4-10(7-9(8)2)15-14-12(18(19)20)6-5-11-13(14)17-21-16-11/h3-7,15H,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine has a molecular weight of 284.28 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 4526993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).