N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C13H10N4O4 — CID 2821614

IUPACN-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOc1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H10N4O4/c1-20-11-5-3-2-4-8(11)14-9-6-7-10(17(18)19)13-12(9)15-21-16-13/h2-7,14H,1H3
InChIKeyVJAOXAJLJFBPMX-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.88
Rot. Bonds4

About N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 2821614) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID2821614
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC NameN-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOc1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H10N4O4/c1-20-11-5-3-2-4-8(11)14-9-6-7-10(17(18)19)13-12(9)15-21-16-13/h2-7,14H,1H3
InChIKeyVJAOXAJLJFBPMX-UHFFFAOYSA-N
XLogP2.88
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
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 N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 2821614) is N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is COc1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is VJAOXAJLJFBPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c1-20-11-5-3-2-4-8(11)14-9-6-7-10(17(18)19)13-12(9)15-21-16-13/h2-7,14H,1H3.
What are the key properties of N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 286.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 2821614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).