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

C13H9N5O6 — CID 3280820

IUPACN-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCOc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N5O6/c1-23-7-2-3-8(11(6-7)17(19)20)14-10-5-4-9-12(16-24-15-9)13(10)18(21)22/h2-6,14H,1H3
InChIKeyBRMGJRYTPPMWKC-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.79
Rot. Bonds5

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

N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 3280820) has the molecular formula C13H9N5O6 and a molecular weight of 331.24 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID3280820
Molecular FormulaC13H9N5O6
Molecular Weight331.24 g/mol
Exact Mass331.06
IUPAC NameN-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCOc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N5O6/c1-23-7-2-3-8(11(6-7)17(19)20)14-10-5-4-9-12(16-24-15-9)13(10)18(21)22/h2-6,14H,1H3
InChIKeyBRMGJRYTPPMWKC-UHFFFAOYSA-N
XLogP2.79
TPSA146.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836637
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15998893
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836597
N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 126478981
N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 144870021
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
CID 3749056
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 161454492
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 90117018
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 3280820) is N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is COc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is BRMGJRYTPPMWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O6/c1-23-7-2-3-8(11(6-7)17(19)20)14-10-5-4-9-12(16-24-15-9)13(10)18(21)22/h2-6,14H,1H3.
What are the key properties of N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 331.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 3280820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).