2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline

C10H12N6O2 — CID 115551417

IUPAC2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
SMILESCc1cccc([N+](=O)[O-])c1NC(C)c1nn[nH]n1
InChIInChI=1S/C10H12N6O2/c1-6-4-3-5-8(16(17)18)9(6)11-7(2)10-12-14-15-13-10/h3-5,7,11H,1-2H3,(H,12,13,14,15)
InChIKeyFALYFUBBKORKNR-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.59
Rot. Bonds4

About 2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline

2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline (PubChem CID 115551417) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
PubChem CID115551417
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
SMILESCc1cccc([N+](=O)[O-])c1NC(C)c1nn[nH]n1
InChIInChI=1S/C10H12N6O2/c1-6-4-3-5-8(16(17)18)9(6)11-7(2)10-12-14-15-13-10/h3-5,7,11H,1-2H3,(H,12,13,14,15)
InChIKeyFALYFUBBKORKNR-UHFFFAOYSA-N
XLogP1.59
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine
CID 106749198
5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 65341832
4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115590428
N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline
CID 115551399
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline
CID 115551379
4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 104713608
4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 66079339
N-methyl-2-(2-methyl-3-nitrophenyl)-N-[2-(2H-tetrazol-5-yl)propyl]acetamide
CID 91649107
N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide
CID 99606661
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The IUPAC name of 2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline (CID 115551417) is 2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The canonical SMILES for 2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline is Cc1cccc([N+](=O)[O-])c1NC(C)c1nn[nH]n1.
What is the InChIKey of 2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The InChIKey is FALYFUBBKORKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-6-4-3-5-8(16(17)18)9(6)11-7(2)10-12-14-15-13-10/h3-5,7,11H,1-2H3,(H,12,13,14,15).
What are the key properties of 2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline has a molecular weight of 248.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 115551417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).