4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile

C10H9N7O2 — CID 104713608

IUPAC4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
SMILESCC(Nc1cc(C#N)ccc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C10H9N7O2/c1-6(10-13-15-16-14-10)12-8-4-7(5-11)2-3-9(8)17(18)19/h2-4,6,12H,1H3,(H,13,14,15,16)
InChIKeyTZTMWDUEZUUWFA-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.15
Rot. Bonds4

About 4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile

4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile (PubChem CID 104713608) has the molecular formula C10H9N7O2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
PubChem CID104713608
Molecular FormulaC10H9N7O2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
SMILESCC(Nc1cc(C#N)ccc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C10H9N7O2/c1-6(10-13-15-16-14-10)12-8-4-7(5-11)2-3-9(8)17(18)19/h2-4,6,12H,1H3,(H,13,14,15,16)
InChIKeyTZTMWDUEZUUWFA-UHFFFAOYSA-N
XLogP1.15
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.15
H-Bond Donors ≤ 52
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

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
4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 66079339
4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine
CID 106749198
4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
CID 104713460
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
5-chloro-2-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 62495199
2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115551417
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
CID 104713077
2-(5-cyano-2-nitroanilino)-N-propylpropanamide
CID 104713564
2-(5-cyano-2-nitroanilino)-N,N-diethylpropanamide
CID 104713833

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile (CID 104713608) is 4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile is CC(Nc1cc(C#N)ccc1[N+](=O)[O-])c1nn[nH]n1.
What is the InChIKey of 4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile?
The InChIKey is TZTMWDUEZUUWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7O2/c1-6(10-13-15-16-14-10)12-8-4-7(5-11)2-3-9(8)17(18)19/h2-4,6,12H,1H3,(H,13,14,15,16).
What are the key properties of 4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile?
4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile has a molecular weight of 259.23 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 104713608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).