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

C13H10N4O3 — CID 2939045

IUPACN-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
SMILESCc1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1
InChIInChI=1S/C13H10N4O3/c1-8-3-2-4-9(7-8)14-13-11(17(18)19)6-5-10-12(13)16-20-15-10/h2-7,14H,1H3
InChIKeyKJUDSMNPOOLXPW-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.18
Rot. Bonds3

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

N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine (PubChem CID 2939045) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
PubChem CID2939045
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC NameN-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
SMILESCc1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1
InChIInChI=1S/C13H10N4O3/c1-8-3-2-4-9(7-8)14-13-11(17(18)19)6-5-10-12(13)16-20-15-10/h2-7,14H,1H3
InChIKeyKJUDSMNPOOLXPW-UHFFFAOYSA-N
XLogP3.18
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.18
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-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine (CID 2939045) is N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine is Cc1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1.
What is the InChIKey of N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
The InChIKey is KJUDSMNPOOLXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-8-3-2-4-9(7-8)14-13-11(17(18)19)6-5-10-12(13)16-20-15-10/h2-7,14H,1H3.
What are the key properties of N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine has a molecular weight of 270.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 2939045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).