2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine

C10H12N6O2 — CID 62100019

IUPAC2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1-c1nnnn1CCN
InChIInChI=1S/C10H12N6O2/c1-7-2-3-8(16(17)18)6-9(7)10-12-13-14-15(10)5-4-11/h2-3,6H,4-5,11H2,1H3
InChIKeyLEDCMGVZUXJWQV-UHFFFAOYSA-N
MW248.25 g/mol
LogP0.52
Rot. Bonds4

About 2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine

2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine (PubChem CID 62100019) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine
PubChem CID62100019
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1-c1nnnn1CCN
InChIInChI=1S/C10H12N6O2/c1-7-2-3-8(16(17)18)6-9(7)10-12-13-14-15(10)5-4-11/h2-3,6H,4-5,11H2,1H3
InChIKeyLEDCMGVZUXJWQV-UHFFFAOYSA-N
XLogP0.52
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 50.52
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine?
The IUPAC name of 2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine (CID 62100019) is 2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine.
What is the SMILES notation for 2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine?
The canonical SMILES for 2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine is Cc1ccc([N+](=O)[O-])cc1-c1nnnn1CCN.
What is the InChIKey of 2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine?
The InChIKey is LEDCMGVZUXJWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-7-2-3-8(16(17)18)6-9(7)10-12-13-14-15(10)5-4-11/h2-3,6H,4-5,11H2,1H3.
What are the key properties of 2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine?
2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine has a molecular weight of 248.25 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine is sourced from PubChem (CID 62100019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).