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

C13H10N4O4 — CID 2836634

IUPACN-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCOc1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O4/c1-20-11-5-3-2-4-8(11)14-10-7-6-9-12(16-21-15-9)13(10)17(18)19/h2-7,14H,1H3
InChIKeyTXJJFXCDMVNNPD-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.88
Rot. Bonds4

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

N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2836634) 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-5-amine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2836634
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC NameN-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCOc1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O4/c1-20-11-5-3-2-4-8(11)14-10-7-6-9-12(16-21-15-9)13(10)17(18)19/h2-7,14H,1H3
InChIKeyTXJJFXCDMVNNPD-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-5-amine?
The IUPAC name of N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2836634) is N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is COc1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is TXJJFXCDMVNNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c1-20-11-5-3-2-4-8(11)14-10-7-6-9-12(16-21-15-9)13(10)17(18)19/h2-7,14H,1H3.
What are the key properties of N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-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-5-amine is sourced from PubChem (CID 2836634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).