4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine

C9H11N7O2 — CID 106749198

IUPAC4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1ccc([N+](=O)[O-])c(N)c1)c1nn[nH]n1
InChIInChI=1S/C9H11N7O2/c1-5(9-12-14-15-13-9)11-6-2-3-8(16(17)18)7(10)4-6/h2-5,11H,10H2,1H3,(H,12,13,14,15)
InChIKeyYYFKWYIYMGLWCU-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.86
Rot. Bonds4

About 4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine

4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine (PubChem CID 106749198) has the molecular formula C9H11N7O2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine
PubChem CID106749198
Molecular FormulaC9H11N7O2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1ccc([N+](=O)[O-])c(N)c1)c1nn[nH]n1
InChIInChI=1S/C9H11N7O2/c1-5(9-12-14-15-13-9)11-6-2-3-8(16(17)18)7(10)4-6/h2-5,11H,10H2,1H3,(H,12,13,14,15)
InChIKeyYYFKWYIYMGLWCU-UHFFFAOYSA-N
XLogP0.86
TPSA135.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 65341832
4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 104713608
4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115590428
5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 62158794
2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115551417
4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 66079339
3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749193
4-amino-3-[1-(2H-tetrazol-5-yl)ethylamino]benzenesulfonamide
CID 82907095
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine (CID 106749198) is 4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine is CC(Nc1ccc([N+](=O)[O-])c(N)c1)c1nn[nH]n1.
What is the InChIKey of 4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine?
The InChIKey is YYFKWYIYMGLWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O2/c1-5(9-12-14-15-13-9)11-6-2-3-8(16(17)18)7(10)4-6/h2-5,11H,10H2,1H3,(H,12,13,14,15).
What are the key properties of 4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine?
4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine has a molecular weight of 249.23 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 106749198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).