4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one

C12H12N8O — CID 168657810

IUPAC4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C12H12N8O/c13-17-14-6-8-5-11(21)20(7-8)10-3-1-9(2-4-10)12-15-18-19-16-12/h1-4,8H,5-7H2,(H,15,16,18,19)
InChIKeyQQPRDDPBYTTWRC-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.53
Rot. Bonds4

About 4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one

4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one (PubChem CID 168657810) has the molecular formula C12H12N8O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
PubChem CID168657810
Molecular FormulaC12H12N8O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C12H12N8O/c13-17-14-6-8-5-11(21)20(7-8)10-3-1-9(2-4-10)12-15-18-19-16-12/h1-4,8H,5-7H2,(H,15,16,18,19)
InChIKeyQQPRDDPBYTTWRC-UHFFFAOYSA-N
XLogP1.53
TPSA123.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one
CID 168657805
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one
CID 168658342
4-(azidomethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168656711
methyl 5-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-3-carboxylate
CID 168694718
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one
CID 168658502
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168657848
4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one
CID 168655792
N-[4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
CID 168655968
4-(azidomethyl)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-one
CID 168656926
4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one
CID 168657877

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one (CID 168657810) is 4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccc(-c3nn[nH]n3)cc2)C1.
What is the InChIKey of 4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one?
The InChIKey is QQPRDDPBYTTWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N8O/c13-17-14-6-8-5-11(21)20(7-8)10-3-1-9(2-4-10)12-15-18-19-16-12/h1-4,8H,5-7H2,(H,15,16,18,19).
What are the key properties of 4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one has a molecular weight of 284.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168657810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).