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

C13H10N4O4 — CID 3128206

IUPACN-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOc1cccc(Nc2ccc([N+](=O)[O-])c3nonc23)c1
InChIInChI=1S/C13H10N4O4/c1-20-9-4-2-3-8(7-9)14-10-5-6-11(17(18)19)13-12(10)15-21-16-13/h2-7,14H,1H3
InChIKeyUSNMIXOMQNDITH-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.88
Rot. Bonds4

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

N-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 3128206) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID3128206
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC NameN-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOc1cccc(Nc2ccc([N+](=O)[O-])c3nonc23)c1
InChIInChI=1S/C13H10N4O4/c1-20-9-4-2-3-8(7-9)14-10-5-6-11(17(18)19)13-12(10)15-21-16-13/h2-7,14H,1H3
InChIKeyUSNMIXOMQNDITH-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-(2,1,3-benzoxadiazol-5-yl)-N'-(4-methoxyphenyl)urea
CID 2823086
N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2904476
2-({7-[(3-Hydroxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)-5-nitrophenol
CID 3750472
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 44276558
(2,4-Dimethoxy-phenyl)-(7-nitro-benzo[1,2,5]oxadiazol-4-yl)-amine
CID 3153576
3-[[7-(Dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 3822759
3-[[7-[(4-Methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 6617280
3-({7-[(4-Methoxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)propan-1-ol
CID 4098455
N-2,1,3-benzothiadiazol-5-yl-N'-(3-methoxyphenyl)urea
CID 753173
4-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
CID 3128214
N-((4-Methoxyphenyl)methyl)-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 99555
N-(3-methoxyphenyl)-7-(4-morpholinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2904458

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 3128206) is N-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is COc1cccc(Nc2ccc([N+](=O)[O-])c3nonc23)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is USNMIXOMQNDITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c1-20-9-4-2-3-8(7-9)14-10-5-6-11(17(18)19)13-12(10)15-21-16-13/h2-7,14H,1H3.
What are the key properties of N-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(3-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-(3-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3128206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).