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

C13H10N4O4 — CID 15998893

IUPACN-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
SMILESCOc1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1
InChIInChI=1S/C13H10N4O4/c1-20-9-4-2-3-8(7-9)14-13-11(17(18)19)6-5-10-12(13)16-21-15-10/h2-7,14H,1H3
InChIKeyLQNGQPLOUCTKDB-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.88
Rot. Bonds4

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

N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine (PubChem CID 15998893) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
PubChem CID15998893
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC NameN-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
SMILESCOc1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1
InChIInChI=1S/C13H10N4O4/c1-20-9-4-2-3-8(7-9)14-13-11(17(18)19)6-5-10-12(13)16-21-15-10/h2-7,14H,1H3
InChIKeyLQNGQPLOUCTKDB-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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Related Compounds

N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3280820
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412
dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate
CID 168567266
1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
CID 102533464
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 4170370
5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline
CID 172677976
6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine
CID 3133244
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
N-(3-methoxyanilino)nitramide
CID 175005472
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine (CID 15998893) is N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine is COc1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1.
What is the InChIKey of N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
The InChIKey is LQNGQPLOUCTKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c1-20-9-4-2-3-8(7-9)14-13-11(17(18)19)6-5-10-12(13)16-21-15-10/h2-7,14H,1H3.
What are the key properties of N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine?
N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-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-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 15998893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).