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

C9H9BrN6O2 — CID 65341832

IUPAC5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
SMILESCC(Nc1cc(Br)ccc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C9H9BrN6O2/c1-5(9-12-14-15-13-9)11-7-4-6(10)2-3-8(7)16(17)18/h2-5,11H,1H3,(H,12,13,14,15)
InChIKeyQNEIBPJPAJBJJA-UHFFFAOYSA-N
MW313.12 g/mol
LogP2.04
Rot. Bonds4

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

5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline (PubChem CID 65341832) has the molecular formula C9H9BrN6O2 and a molecular weight of 313.12 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
PubChem CID65341832
Molecular FormulaC9H9BrN6O2
Molecular Weight313.12 g/mol
Exact Mass312.00
IUPAC Name5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
SMILESCC(Nc1cc(Br)ccc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C9H9BrN6O2/c1-5(9-12-14-15-13-9)11-7-4-6(10)2-3-8(7)16(17)18/h2-5,11H,1H3,(H,12,13,14,15)
InChIKeyQNEIBPJPAJBJJA-UHFFFAOYSA-N
XLogP2.04
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 52.04
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-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 104713608
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
5-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107286159
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115551417
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 62158794
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
2-(5-bromo-2-nitroanilino)-N-ethylpropanamide
CID 65341502
5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
CID 115715134

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The IUPAC name of 5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline (CID 65341832) is 5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline is CC(Nc1cc(Br)ccc1[N+](=O)[O-])c1nn[nH]n1.
What is the InChIKey of 5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The InChIKey is QNEIBPJPAJBJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN6O2/c1-5(9-12-14-15-13-9)11-7-4-6(10)2-3-8(7)16(17)18/h2-5,11H,1H3,(H,12,13,14,15).
What are the key properties of 5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline has a molecular weight of 313.12 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 65341832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).