3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline

C14H12N6O3 — CID 94971700

IUPAC3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1-n1nnnc1-c1cccc(N)c1
InChIInChI=1S/C14H12N6O3/c1-23-13-6-5-11(20(21)22)8-12(13)19-14(16-17-18-19)9-3-2-4-10(15)7-9/h2-8H,15H2,1H3
InChIKeyINTDIPPDWNAISP-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.83
Rot. Bonds4

About 3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline

3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline (PubChem CID 94971700) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline
PubChem CID94971700
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC Name3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1-n1nnnc1-c1cccc(N)c1
InChIInChI=1S/C14H12N6O3/c1-23-13-6-5-11(20(21)22)8-12(13)19-14(16-17-18-19)9-3-2-4-10(15)7-9/h2-8H,15H2,1H3
InChIKeyINTDIPPDWNAISP-UHFFFAOYSA-N
XLogP1.83
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-methoxy-3-nitrophenyl)tetrazol-5-yl]aniline
CID 94971699
3-[1-(4-chloro-3-methoxyphenyl)tetrazol-5-yl]aniline
CID 107622941
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazol-4-amine
CID 79508505
3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351813
[4-[1-(2-methyl-5-nitrophenyl)tetrazol-5-yl]phenyl]methanamine
CID 94971674
[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol
CID 82197517
3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354212
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352616
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760269
[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 94937935
3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
CID 107602999

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline (CID 94971700) is 3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline is COc1ccc([N+](=O)[O-])cc1-n1nnnc1-c1cccc(N)c1.
What is the InChIKey of 3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline?
The InChIKey is INTDIPPDWNAISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3/c1-23-13-6-5-11(20(21)22)8-12(13)19-14(16-17-18-19)9-3-2-4-10(15)7-9/h2-8H,15H2,1H3.
What are the key properties of 3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline?
3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline has a molecular weight of 312.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 94971700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).