1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole

C12H14N6O2 — CID 3167844

IUPAC1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole
SMILESO=[N+]([O-])c1cccc(-n2nnnc2CN2CCCC2)c1
InChIInChI=1S/C12H14N6O2/c19-18(20)11-5-3-4-10(8-11)17-12(13-14-15-17)9-16-6-1-2-7-16/h3-5,8H,1-2,6-7,9H2
InChIKeyPHKBIERUUCENOH-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.17
Rot. Bonds4

About 1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole

1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole (PubChem CID 3167844) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole.

Molecular Properties

Compound Name1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole
PubChem CID3167844
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole
SMILESO=[N+]([O-])c1cccc(-n2nnnc2CN2CCCC2)c1
InChIInChI=1S/C12H14N6O2/c19-18(20)11-5-3-4-10(8-11)17-12(13-14-15-17)9-16-6-1-2-7-16/h3-5,8H,1-2,6-7,9H2
InChIKeyPHKBIERUUCENOH-UHFFFAOYSA-N
XLogP1.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
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 1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole?
The IUPAC name of 1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole (CID 3167844) is 1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole.
What is the SMILES notation for 1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole?
The canonical SMILES for 1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole is O=[N+]([O-])c1cccc(-n2nnnc2CN2CCCC2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole?
The InChIKey is PHKBIERUUCENOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c19-18(20)11-5-3-4-10(8-11)17-12(13-14-15-17)9-16-6-1-2-7-16/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole?
1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole has a molecular weight of 274.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)tetrazole is sourced from PubChem (CID 3167844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).