1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine

C9H9ClN6O2 — CID 82227925

IUPAC1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine
SMILESCC(N)c1nnnn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClN6O2/c1-5(11)9-12-13-14-15(9)6-2-3-7(10)8(4-6)16(17)18/h2-5H,11H2,1H3
InChIKeySWWOJPIHAUOJGO-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.24
Rot. Bonds3

About 1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine

1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine (PubChem CID 82227925) has the molecular formula C9H9ClN6O2 and a molecular weight of 268.66 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine
PubChem CID82227925
Molecular FormulaC9H9ClN6O2
Molecular Weight268.66 g/mol
Exact Mass268.05
IUPAC Name1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine
SMILESCC(N)c1nnnn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClN6O2/c1-5(11)9-12-13-14-15(9)6-2-3-7(10)8(4-6)16(17)18/h2-5H,11H2,1H3
InChIKeySWWOJPIHAUOJGO-UHFFFAOYSA-N
XLogP1.24
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.24
H-Bond Donors ≤ 51
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

1-[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]ethanamine
CID 103086014
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751
[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938077
1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine
CID 90029879
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
CID 82197772
1-[1-(2-chloro-5-nitrophenyl)tetrazol-5-yl]-N-methylethanamine
CID 103086024
1-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]ethanamine
CID 82227906
N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62735419
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine?
The IUPAC name of 1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine (CID 82227925) is 1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine?
The canonical SMILES for 1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine is CC(N)c1nnnn1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine?
The InChIKey is SWWOJPIHAUOJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6O2/c1-5(11)9-12-13-14-15(9)6-2-3-7(10)8(4-6)16(17)18/h2-5H,11H2,1H3.
What are the key properties of 1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine?
1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine has a molecular weight of 268.66 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine is sourced from PubChem (CID 82227925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).