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

C14H12N4O5 — CID 3153576

IUPACN-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(OC)c1
InChIInChI=1S/C14H12N4O5/c1-21-8-3-4-9(12(7-8)22-2)15-10-5-6-11(18(19)20)14-13(10)16-23-17-14/h3-7,15H,1-2H3
InChIKeyPFYUJAUPXOLLHR-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.89
Rot. Bonds5

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

N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 3153576) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID3153576
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC NameN-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(OC)c1
InChIInChI=1S/C14H12N4O5/c1-21-8-3-4-9(12(7-8)22-2)15-10-5-6-11(18(19)20)14-13(10)16-23-17-14/h3-7,15H,1-2H3
InChIKeyPFYUJAUPXOLLHR-UHFFFAOYSA-N
XLogP2.89
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2904476
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 44276558
N-(3-Methoxyphenyl)-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 3128206
4-Nitro-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
CID 135580037
3-({7-[(4-Methoxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)propan-1-ol
CID 4098455
N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3394480
N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836634
N-(2-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3409148
N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 356303
N-(2-methoxyphenyl)-7-(4-morpholinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2938804
N-(2,4-dimethoxyphenyl)-N'-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]urea
CID 2957313
N-(2-Methoxyphenyl)-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 2821614

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 3153576) is N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is COc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is PFYUJAUPXOLLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-21-8-3-4-9(12(7-8)22-2)15-10-5-6-11(18(19)20)14-13(10)16-23-17-14/h3-7,15H,1-2H3.
What are the key properties of N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 316.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3153576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).